3-(4-Bromophenyl)-1H-pyrazole

Introduction

CAS No. :	73387-46-9	MDL No. :	MFCD01940434
Formula :	C9H7BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXDGTEBHVOKDLE-UHFFFAOYSA-N
M.W :	223.07	Pubchem ID :	2735614
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.72
TPSA :	28.68 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0783 mg/ml ; 0.000351 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.337 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00545 mg/ml ; 0.0000244 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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