4-Bromo-1-ethyl-1H-pyrazole

Introduction

CAS No. :	71229-85-1	MDL No. :	MFCD08235252
Formula :	C5H7BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPMSARLBJARXSC-UHFFFAOYSA-N
M.W :	175.03	Pubchem ID :	12565201
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.0
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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.42 mg/ml ; 0.00812 mol/l
Class :	Soluble
Log S (Ali) :	-1.19
Solubility :	11.3 mg/ml ; 0.0644 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.56 mg/ml ; 0.00891 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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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