5-(Trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Introduction

CAS No. :	543739-84-0	MDL No. :	MFCD04125015
Formula :	C5H3F3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VHKMTORCXXPIFI-UHFFFAOYSA-N
M.W :	180.08	Pubchem ID :	1473086
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.55
TPSA :	65.98 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.18
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.09 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	4.3 mg/ml ; 0.0239 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	5.77 mg/ml ; 0.0321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310-P321-P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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