4-Bromo-3-(difluoromethyl)-1-methyl-1H-pyrazole

Introduction

CAS No. :	1089212-38-3	MDL No. :	MFCD23703127
Formula :	C5H5BrF2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXYWCTANPTZYGM-UHFFFAOYSA-N
M.W :	211.01	Pubchem ID :	44249264
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.26
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.753 mg/ml ; 0.00357 mol/l
Class :	Soluble
Log S (Ali) :	-1.56
Solubility :	5.75 mg/ml ; 0.0272 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.15 mg/ml ; 0.00546 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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

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