5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole

Introduction

CAS No. :	188817-13-2	MDL No. :	MFCD02179214
Formula :	C17H12ClF3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQUGCKBLVKJMNT-UHFFFAOYSA-N
M.W :	352.74	Pubchem ID :	4306515
Synonyms :		Chemical Name :	5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.5
TPSA :	27.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	5.07
Log Po/w (WLOGP) :	6.37
Log Po/w (MLOGP) :	4.16
Log Po/w (SILICOS-IT) :	4.69
Consensus Log Po/w :	4.76

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.48
Solubility :	0.00116 mg/ml ; 0.0000033 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.38
Solubility :	0.00147 mg/ml ; 0.00000416 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.03
Solubility :	0.0000327 mg/ml ; 0.0000000927 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.44

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

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