tert-Butyl 4-bromo-1H-pyrazole-1-carboxylate

Introduction

CAS No. :	1150271-23-0	MDL No. :	MFCD09999163
Formula :	C8H11BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IQEFCRDQVLIADR-UHFFFAOYSA-N
M.W :	247.09	Pubchem ID :	45789723
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.13
TPSA :	44.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.359 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.439 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.68 mg/ml ; 0.00681 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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