Ethyl 1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Introduction

CAS No. :	231285-86-2	MDL No. :	MFCD00277430
Formula :	C8H9F3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RQDQIVPSSDGXQU-UHFFFAOYSA-N
M.W :	222.16	Pubchem ID :	2737211
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.58
TPSA :	44.12 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.92 mg/ml ; 0.00865 mol/l
Class :	Soluble
Log S (Ali) :	-1.9
Solubility :	2.8 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.5 mg/ml ; 0.00673 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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