1H-Pyrazole

Introduction

CAS No. :	288-13-1	MDL No. :	MFCD00005234
Formula :	C3H4N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTKZEGDFNFYCGP-UHFFFAOYSA-N
M.W :	68.08	Pubchem ID :	1048
Synonyms :	Pyrazole	Chemical Name :	1H-Pyrazole

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	18.59
TPSA :	28.68 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	4.92 mg/ml ; 0.0723 mol/l
Class :	Very soluble
Log S (Ali) :	-0.38
Solubility :	28.3 mg/ml ; 0.415 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	5.61 mg/ml ; 0.0824 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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