4-Bromo-5-methyl-3-nitro-1H-pyrazole

Introduction

CAS No. :	70951-96-1	MDL No. :	MFCD00195045
Formula :	C4H4BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LJUWTSNDTLVFEK-UHFFFAOYSA-N
M.W :	206.00	Pubchem ID :	135415816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.08
TPSA :	74.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.926 mg/ml ; 0.00449 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.471 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	2.83 mg/ml ; 0.0137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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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