3-(4-Chlorophenyl)-1H-pyrazole

Introduction

CAS No. :	59843-58-2	MDL No. :	MFCD00111881
Formula :	C9H7ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HLCXWJKNVWWWOF-UHFFFAOYSA-N
M.W :	178.62	Pubchem ID :	714291
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.03
TPSA :	28.68 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.131 mg/ml ; 0.000733 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.319 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.00769 mg/ml ; 0.0000431 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P280-P301+P310-P305+P351+P338-P310	UN#:	2811
Hazard Statements:	H301-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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