1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Introduction

CAS No. :	113100-53-1	MDL No. :	MFCD01936005
Formula :	C6H5F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZNKJQNEJGXCJH-UHFFFAOYSA-N
M.W :	194.11	Pubchem ID :	2775665
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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	4.61 mg/ml ; 0.0237 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	7.48 mg/ml ; 0.0385 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 :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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