Ethyl 2-(4-nitro-1H-pyrazol-1-yl)acetate

Introduction

CAS No. :	39753-81-6	MDL No. :	MFCD00297171
Formula :	C7H9N3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XDEFHGLUBFLYGV-UHFFFAOYSA-N
M.W :	199.16	Pubchem ID :	668285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.02
TPSA :	89.94 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	-0.91
Log Po/w (SILICOS-IT) :	-1.7
Consensus Log Po/w :	-0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	10.2 mg/ml ; 0.051 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	2.47 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	41.4 mg/ml ; 0.208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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