2075-45-8|4-Bromo-1H-pyrazole

Introduction

CAS No. :	2075-45-8	MDL No. :	MFCD00075602
Formula :	C3H3BrN2	Boiling Point :	-
Linear Structure Formula :	(C3H3N2)Br	InChI Key :	WVGCPEDBFHEHEZ-UHFFFAOYSA-N
M.W :	146.97	Pubchem ID :	16375
Synonyms :		Chemical Name :	4-Bromo-1H-pyrazole

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.29
TPSA :	28.68 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	4.2 mg/ml ; 0.0286 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	52.9 mg/ml ; 0.36 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.26 mg/ml ; 0.00859 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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