tert-Butyl 5-bromo-1H-pyrazole-3-carboxylate

Introduction

CAS No. :	2089292-35-1	MDL No. :	MFCD30067292
Formula :	C8H11BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPIWWRZZTQAJFT-UHFFFAOYSA-N
M.W :	247.09	Pubchem ID :	118988243
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 :	1.0
Molar Refractivity :	52.03
TPSA :	54.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.11
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) :	-2.98
Solubility :	0.261 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.154 mg/ml ; 0.000621 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.251 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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

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