1-(4-Nitro-1H-pyrazol-5-yl)ethanone

Introduction

CAS No. :	2228374-35-2	MDL No. :	MFCD26743745
Formula :	C5H5N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LJGXIJAVQQCOIP-UHFFFAOYSA-N
M.W :	155.11	Pubchem ID :	68027969
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.6
TPSA :	91.57 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) :	-0.12
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	-1.65
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	-0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	14.0 mg/ml ; 0.0904 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	4.51 mg/ml ; 0.0291 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	17.9 mg/ml ; 0.115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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