1001500-47-5 4-Nitro-1H-pyrazole-1-acetonitrile

Introduction

CAS No. :	1001500-47-5	MDL No. :	MFCD04969696
Formula :	C5H4N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFQFUHCPOAKRLD-UHFFFAOYSA-N
M.W :	152.11	Pubchem ID :	7017555
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 :	0.0
Molar Refractivity :	36.87
TPSA :	87.43 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.49
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	-1.65
Log Po/w (SILICOS-IT) :	-1.9
Consensus Log Po/w :	-0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	16.8 mg/ml ; 0.111 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	7.03 mg/ml ; 0.0462 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.27
Solubility :	82.6 mg/ml ; 0.543 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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