4-Nitro-1H-pyrazole

Introduction

CAS No. :	2075-46-9	MDL No. :	MFCD00159626
Formula :	C3H3N3O2	Boiling Point :	-
Linear Structure Formula :	(C3H3N2)NO2	InChI Key :	XORHNJQEWQGXCN-UHFFFAOYSA-N
M.W :	113.08	Pubchem ID :	16376
Synonyms :		Chemical Name :	4-Nitro-1H-pyrazole

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.41
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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.16
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	-1.62
Log Po/w (SILICOS-IT) :	-0.86
Consensus Log Po/w :	-0.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	12.3 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	7.87 mg/ml ; 0.0696 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	31.2 mg/ml ; 0.276 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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