4-Bromo-1-cyclopentyl-3-(trifluoromethyl)-1H-pyrazole

Introduction

CAS No. :	1437794-36-9	MDL No. :	MFCD24448783
Formula :	C9H10BrF3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZUEJPPJFVKAOAO-UHFFFAOYSA-N
M.W :	283.09	Pubchem ID :	72698457
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.3
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	4.93
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0701 mg/ml ; 0.000248 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.253 mg/ml ; 0.000894 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.141 mg/ml ; 0.000499 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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