3-Nitro-1H-pyrazole-4-carbonitrile

Introduction

CAS No. :	39205-87-3	MDL No. :	MFCD00195039
Formula :	C4H2N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHWGVDFLAUBWLA-UHFFFAOYSA-N
M.W :	138.08	Pubchem ID :	1279588
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.12
TPSA :	98.29 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.18
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-1.25
Log Po/w (SILICOS-IT) :	-1.05
Consensus Log Po/w :	-0.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	11.9 mg/ml ; 0.0865 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	2.64 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	29.3 mg/ml ; 0.212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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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