1-Methyl-1H-pyrazole-5-carbonitrile

Introduction

CAS No. :	66121-72-0	MDL No. :	MFCD09701708
Formula :	C5H5N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WMZMVWZFGUVSTA-UHFFFAOYSA-N
M.W :	107.11	Pubchem ID :	13464587
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.2
TPSA :	41.61 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	7.71 mg/ml ; 0.0719 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	20.6 mg/ml ; 0.193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	16.4 mg/ml ; 0.153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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