4-Bromo-1H-pyrazole-5-carbonitrile

Introduction

CAS No. :	288246-16-2	MDL No. :	MFCD00105683
Formula :	C4H2BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZXVFKQRZKKGVNJ-UHFFFAOYSA-N
M.W :	171.98	Pubchem ID :	2735623
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.0
TPSA :	52.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	0.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.83 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	3.86 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.17 mg/ml ; 0.00678 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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