Ethyl 4-bromo-1-methyl-1H-pyrazole-3-carboxylate

Introduction

CAS No. :	400877-53-4	MDL No. :	MFCD02228182
Formula :	C7H9BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHZDKUWSOFBDJO-UHFFFAOYSA-N
M.W :	233.06	Pubchem ID :	846916
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.28
TPSA :	44.12 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.1 mg/ml ; 0.0047 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	2.26 mg/ml ; 0.00969 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.7 mg/ml ; 0.00728 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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