3-(Trifluoromethyl)-1H-pyrazole-4-carbaldehyde

Introduction

CAS No. :	1001020-14-9	MDL No. :	MFCD07375188
Formula :	C5H3F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDTPLGPGUPPHCY-UHFFFAOYSA-N
M.W :	164.09	Pubchem ID :	28875391
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.98
TPSA :	45.75 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.56
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	5.96 mg/ml ; 0.0363 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	12.0 mg/ml ; 0.0734 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.43 mg/ml ; 0.00869 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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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