1-(3-(Difluoromethyl)-1-methyl-1H-pyrazol-4-yl)ethanone

Introduction

CAS No. :	1814920-62-1	MDL No. :	N/A
Formula :	C7H8F2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BEZVCXLDJHKSQE-UHFFFAOYSA-N
M.W :	174.15	Pubchem ID :	59942311
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.75
TPSA :	34.89 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	6.11 mg/ml ; 0.0351 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	23.2 mg/ml ; 0.133 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	3.2 mg/ml ; 0.0184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine