4-Chloro-1-methyl-1H-pyrazole

Introduction

CAS No. :	35852-81-4	MDL No. :	MFCD08275463
Formula :	C4H5ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGNUBDXGTOZIHC-UHFFFAOYSA-N
M.W :	116.55	Pubchem ID :	13844024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.5
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	2.71 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	17.7 mg/ml ; 0.152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	5.1 mg/ml ; 0.0438 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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