Methyl 5-nitro-1H-pyrazole-3-carboxylate

Introduction

CAS No. :	181585-93-3	MDL No. :	MFCD08236713
Formula :	C5H5N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTINMTPELZSAPX-UHFFFAOYSA-N
M.W :	171.11	Pubchem ID :	135452337
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.69
TPSA :	100.8 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	-1.23
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	7.4 mg/ml ; 0.0432 mol/l
Class :	Very soluble
Log S (Ali) :	-2.25
Solubility :	0.964 mg/ml ; 0.00563 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	35.1 mg/ml ; 0.205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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