1H-Pyrazol-3(2H)-one

Introduction

CAS No. :	137-45-1	MDL No. :	MFCD00629300
Formula :	C3H4N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XBYRMPXUBGMOJC-UHFFFAOYSA-N
M.W :	84.08	Pubchem ID :	351317
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	21.41
TPSA :	48.65 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.5
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	13.1 mg/ml ; 0.156 mol/l
Class :	Very soluble
Log S (Ali) :	-0.29
Solubility :	42.9 mg/ml ; 0.51 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	7.81 mg/ml ; 0.0929 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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