Methyl 3-(2-nitrophenyl)-1H-pyrazole-5-carboxylate

Introduction

CAS No. :	57446-04-5	MDL No. :	MFCD22628335
Formula :	C11H9N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNWUYQPILCTXGQ-UHFFFAOYSA-N
M.W :	247.21	Pubchem ID :	121230180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.13
TPSA :	100.8 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.438 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0581 mg/ml ; 0.000235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.151 mg/ml ; 0.00061 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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