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

Introduction

CAS No. :	89-25-8	MDL No. :	MFCD00003138
Formula :	C10H10N2O	Boiling Point :	-
Linear Structure Formula :	CH3C3H2N2OC6H5	InChI Key :	QELUYTUMUWHWMC-UHFFFAOYSA-N
M.W :	174.20	Pubchem ID :	4021
Synonyms :	MCI-186;NSC 2629;Arone;Radicut;e Radicava;Phenylmethylpyrazolon;NSC 12;Norphenazone;Norantipyrine;NCI-C03952;Methylphenylpyrazolone	Chemical Name :	3-Methyl-1-phenyl-1H-pyrazol-5(4H)-one

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.3
TPSA :	32.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.76 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	4.85 mg/ml ; 0.0279 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.236 mg/ml ; 0.00135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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