1046462-99-0 4-Nitro-5-(Trifluoromethyl)-1H-pyrazole

Introduction

CAS No. :	1046462-99-0	MDL No. :	MFCD04971110
Formula :	C4H2F3N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FFTRSILXQBIOTB-UHFFFAOYSA-N
M.W :	181.07	Pubchem ID :	7147390
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.41
TPSA :	74.5 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.25
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	0.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.27 mg/ml ; 0.018 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	1.4 mg/ml ; 0.00773 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	5.7 mg/ml ; 0.0315 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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