5-Amino-1-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile

Introduction

CAS No. :	5394-41-2	MDL No. :	MFCD00052885
Formula :	C10H7N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OAPYCPXMCXWPHI-UHFFFAOYSA-N
M.W :	229.20	Pubchem ID :	219732
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.51
TPSA :	113.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	-1.45
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.524 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0531 mg/ml ; 0.000231 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	2.08 mg/ml ; 0.00906 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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