3,5-Dimethyl-4-nitro-1H-pyrazole

Introduction

CAS No. :	14531-55-6	MDL No. :	MFCD00052513
Formula :	C5H7N3O2	Boiling Point :	-
Linear Structure Formula :	(CH3)2(C3HN2)NO2	InChI Key :	OFQCJVVJRNPSET-UHFFFAOYSA-N
M.W :	141.13	Pubchem ID :	146172
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 :	1.0
Molar Refractivity :	37.34
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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-0.28
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	3.99 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	1.45 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	6.09 mg/ml ; 0.0432 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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