4-(Trifluoromethyl)-1H-pyrazole

Introduction

CAS No. :	52222-73-8	MDL No. :	MFCD11226572
Formula :	C4H3F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDEJQUNODYXYBJ-UHFFFAOYSA-N
M.W :	136.08	Pubchem ID :	12777795
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.59
TPSA :	28.68 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	2.58 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	6.9 mg/ml ; 0.0507 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.11 mg/ml ; 0.00813 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

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

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