3-Methyl-1H-pyrazol-5(4H)-one

Introduction

CAS No. :	108-26-9	MDL No. :	MFCD00020699
Formula :	C4H6N2O	Boiling Point :	No data available
Linear Structure Formula :	C3H3N2(CH3)(O)	InChI Key :	NHLAPJMCARJFOG-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	7920
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.16
TPSA :	41.46 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.15
Solubility :	69.1 mg/ml ; 0.704 mol/l
Class :	Very soluble
Log S (Ali) :	0.07
Solubility :	114.0 mg/ml ; 1.16 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	10.1 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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

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