Ethyl 1-(difluoromethyl)-5-methyl-1H-pyrazole-3-carboxylate

Introduction

CAS No. :	1998216-36-6	MDL No. :	MFCD30471703
Formula :	C8H10F2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	POQNVDGRDZJBHC-UHFFFAOYSA-N
M.W :	204.17	Pubchem ID :	122173514
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.64
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.829 mg/ml ; 0.00406 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.519 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.62 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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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