3-Cyano-1H-pyrazole-5-carboxylic acid

Introduction

CAS No. :	1187361-13-2	MDL No. :	MFCD09036046
Formula :	C5H3N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NTSMOUACTOCHOU-UHFFFAOYSA-N
M.W :	137.10	Pubchem ID :	22158951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.26
TPSA :	89.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.22
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-1.32
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	-0.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	11.5 mg/ml ; 0.084 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	3.68 mg/ml ; 0.0268 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	29.7 mg/ml ; 0.216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	3439
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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