5-(Chloromethyl)-1,3-dimethyl-1H-pyrazole

Introduction

CAS No. :	852227-86-2	MDL No. :	MFCD07368502
Formula :	C6H9ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SGEZKPNUNBVVLB-UHFFFAOYSA-N
M.W :	144.60	Pubchem ID :	4961270
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.22
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.57 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	13.6 mg/ml ; 0.0943 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	0.951 mg/ml ; 0.00658 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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