1H-Pyrazole-4-carbonitrile

Introduction

CAS No. :	31108-57-3	MDL No. :	MFCD00040250
Formula :	C4H3N3	Boiling Point :	-
Linear Structure Formula :	C3H3N2(CN)	InChI Key :	NUGZBVBZIDWZAD-UHFFFAOYSA-N
M.W :	93.09	Pubchem ID :	564449
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.3
TPSA :	52.47 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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.54
Log Po/w (XLOGP3) :	-0.69
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	28.7 mg/ml ; 0.308 mol/l
Class :	Very soluble
Log S (Ali) :	0.06
Solubility :	108.0 mg/ml ; 1.16 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	5.49 mg/ml ; 0.059 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

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

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