5-Chloro-1H-pyrazole-3-carboxylic acid

Introduction

CAS No. :	881668-70-8	MDL No. :	MFCD09608056
Formula :	C4H3ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MOTPCOWWOZSEHC-UHFFFAOYSA-N
M.W :	146.53	Pubchem ID :	44607726
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 :	2.0
Molar Refractivity :	30.56
TPSA :	65.98 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.25
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	0.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.61 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	1.41 mg/ml ; 0.00964 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	9.18 mg/ml ; 0.0627 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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