5-Chloro-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbaldehyde

Introduction

CAS No. :	660845-30-7	MDL No. :	MFCD12827692
Formula :	C6H5ClF2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMYPMEAFQUDCSC-UHFFFAOYSA-N
M.W :	194.57	Pubchem ID :	19754692
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.95
TPSA :	34.89 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.74 mg/ml ; 0.00895 mol/l
Class :	Soluble
Log S (Ali) :	-1.64
Solubility :	4.42 mg/ml ; 0.0227 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	2.07 mg/ml ; 0.0106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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