4-Bromo-1-isopropylpyrazole

Introduction

CAS No. :	313735-62-5	MDL No. :	MFCD09801021
Formula :	C6H9BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HYWPFIXULAMLRZ-UHFFFAOYSA-N
M.W :	189.05	Pubchem ID :	22329200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.8
TPSA :	17.82 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.781 mg/ml ; 0.00413 mol/l
Class :	Soluble
Log S (Ali) :	-1.62
Solubility :	4.57 mg/ml ; 0.0242 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.55 mg/ml ; 0.00818 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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

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