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

Introduction

CAS No. :	119022-51-4	MDL No. :	MFCD00085094
Formula :	C5H5F3N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QEHXHKNBIGEWIH-UHFFFAOYSA-N
M.W :	166.10	Pubchem ID :	2724914
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.32
TPSA :	37.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.94 mg/ml ; 0.0237 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	11.9 mg/ml ; 0.0718 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.58
Solubility :	4.34 mg/ml ; 0.0261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P312-P305+P351+P338-P362-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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