5-(Difluoromethyl)-1H-pyrazole-3-carboxylic acid

Introduction

CAS No. :	681034-51-5	MDL No. :	MFCD18809604
Formula :	C5H4F2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SVBYGDXOBUZSTN-UHFFFAOYSA-N
M.W :	162.09	Pubchem ID :	45082429
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.61
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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.19
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	5.02 mg/ml ; 0.031 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	3.28 mg/ml ; 0.0202 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	10.1 mg/ml ; 0.0622 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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