4-Bromo-1-(tert-butyl)-5-phenyl-1H-pyrazole

Introduction

CAS No. :	1269291-10-2	MDL No. :	MFCD19704856
Formula :	C13H15BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJPZALIOQKEUGQ-UHFFFAOYSA-N
M.W :	279.18	Pubchem ID :	53302133
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.31
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.93
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0202 mg/ml ; 0.0000724 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.54
Solubility :	0.0811 mg/ml ; 0.000291 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.99
Solubility :	0.00288 mg/ml ; 0.0000103 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

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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