Ethyl 4-nitro-1H-pyrazole-3-carboxylate

Introduction

CAS No. :	55864-87-4	MDL No. :	MFCD00195040
Formula :	C6H7N3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GNGKEGKMDXAMKJ-UHFFFAOYSA-N
M.W :	185.14	Pubchem ID :	338416
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.5
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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-1.0
Log Po/w (SILICOS-IT) :	-0.96
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	7.6 mg/ml ; 0.0411 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	0.948 mg/ml ; 0.00512 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	14.8 mg/ml ; 0.0798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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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