4-Bromo-3,5-dimethylpyrazole

Introduction

CAS No. :	3398-16-1	MDL No. :	MFCD00005242
Formula :	C5H7BrN2	Boiling Point :	-
Linear Structure Formula :	C3N2H(CH3)2Br	InChI Key :	RISOHYOEPYWKOB-UHFFFAOYSA-N
M.W :	175.03	Pubchem ID :	76937
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.22
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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.6 mg/ml ; 0.00343 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	2.07 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.243 mg/ml ; 0.00139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

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

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