1-Nitropyrazole

Introduction

CAS No. :	7119-95-1	MDL No. :	MFCD00015894
Formula :	C3H3N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TYNVOQYGXDUHRX-UHFFFAOYSA-N
M.W :	113.07	Pubchem ID :	146002
Synonyms :

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 :	0.0
Molar Refractivity :	26.79
TPSA :	63.64 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.36
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	-1.9
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) :	-1.25
Solubility :	6.41 mg/ml ; 0.0567 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	4.54 mg/ml ; 0.0402 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.27
Solubility :	209.0 mg/ml ; 1.85 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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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