4-Methyl-3-nitro-1H-pyrazole

Introduction

CAS No. :	38858-90-1	MDL No. :	MFCD08685901
Formula :	C4H5N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGGNMPUDFUROJT-UHFFFAOYSA-N
M.W :	127.10	Pubchem ID :	573422
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	32.38
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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.47
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	-0.63
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	4.62 mg/ml ; 0.0364 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	1.66 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	13.8 mg/ml ; 0.109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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