5-Methyl-1H-pyrazol-3(2H)-one

Introduction

CAS No. :	4344-87-0	MDL No. :	MFCD00010705
Formula :	C4H6N2O	Boiling Point :	No data available
Linear Structure Formula :	NNHC(CH3)CH2C(O)	InChI Key :	WGVHNCAJPFIFCR-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	319771
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	26.38
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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	8.82 mg/ml ; 0.0899 mol/l
Class :	Very soluble
Log S (Ali) :	-0.69
Solubility :	20.2 mg/ml ; 0.206 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	3.5 mg/ml ; 0.0357 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

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

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