1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

Introduction

CAS No. :	128694-63-3	MDL No. :	MFCD02090853
Formula :	C6H5F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQUQLOWJSBFHBD-UHFFFAOYSA-N
M.W :	194.11	Pubchem ID :	606540
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.45
TPSA :	55.12 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) :	1.15
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	1.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.86 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	3.4 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	16.9 mg/ml ; 0.0869 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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