5-Chloro-1-(pyridin-2-yl)-1H-pyrazole-4-carbonitrile

Introduction

CAS No. :	104771-35-9	MDL No. :	MFCD17168530
Formula :	C9H5ClN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NIXVPQMMKUUEHU-UHFFFAOYSA-N
M.W :	204.62	Pubchem ID :	19839395
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.08
TPSA :	54.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.342 mg/ml ; 0.00167 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.52 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.112 mg/ml ; 0.000547 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P273	UN#:
Hazard Statements:	H332-H412	Packing Group:
GHS Pictogram:

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