1,3-Dimethyl-4-nitro-1H-pyrazole

Introduction

CAS No. :	3920-38-5	MDL No. :	MFCD00464263
Formula :	C5H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AKFKERAVXIGUNB-UHFFFAOYSA-N
M.W :	141.13	Pubchem ID :	702892
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.28
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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-1.33
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	6.93 mg/ml ; 0.0491 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	6.09 mg/ml ; 0.0432 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	40.7 mg/ml ; 0.288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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