2-Benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

Introduction

CAS No. :	419547-11-8	MDL No. :	MFCD01455625
Formula :	C25H17ClN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHYGBVWGARJOCS-UHFFFAOYSA-N
M.W :	456.88	Pubchem ID :	2257249
Synonyms :	Grassofermata	Chemical Name :	2-Benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.04
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	129.97
TPSA :	95.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	5.98
Log Po/w (WLOGP) :	5.51
Log Po/w (MLOGP) :	4.24
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	4.53

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.72
Solubility :	0.000088 mg/ml ; 0.000000193 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.77
Solubility :	0.00000772 mg/ml ; 0.0000000169 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.44
Solubility :	0.000000166 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine