Methyl 4-chloro-1H-pyrazole-3-carboxylate

Introduction

CAS No. :	1005584-90-6	MDL No. :	MFCD04969136
Formula :	C5H5ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AQUQWWCPNUDMIX-UHFFFAOYSA-N
M.W :	160.56	Pubchem ID :	7147513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.88
TPSA :	54.98 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.04 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	2.7 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	1.95 mg/ml ; 0.0121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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