Methyl 1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylate

Introduction

CAS No. :	1245772-13-7	MDL No. :	MFCD18262321
Formula :	C7H7F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPWPOUHSKSLGLJ-UHFFFAOYSA-N
M.W :	208.14	Pubchem ID :	50896719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.77
TPSA :	44.12 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.51

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 :	1.83 mg/ml ; 0.00877 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	2.07 mg/ml ; 0.00993 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	3.42 mg/ml ; 0.0164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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

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