1-Acetyl-1H-pyrazol-3(2H)-one

Introduction

CAS No. :	852471-15-9	MDL No. :	MFCD25970218
Formula :	C5H6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QAYRLKNRVJVHDK-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	67004629
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.54
TPSA :	54.86 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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	-0.89
Log Po/w (WLOGP) :	-0.16
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	49.5 mg/ml ; 0.392 mol/l
Class :	Very soluble
Log S (Ali) :	0.22
Solubility :	209.0 mg/ml ; 1.66 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.61
Solubility :	30.9 mg/ml ; 0.245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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