1H-Pyrazole-4-sulfonyl chloride

Introduction

CAS No. :	438630-64-9	MDL No. :	MFCD09701481
Formula :	C3H3ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRPFJQLRQGTKNI-UHFFFAOYSA-N
M.W :	166.59	Pubchem ID :	22733127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.67
TPSA :	71.2 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.46
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	7.12 mg/ml ; 0.0427 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	8.44 mg/ml ; 0.0506 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.84 mg/ml ; 0.017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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

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