4-Nitro-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

Introduction

CAS No. :	1322805-15-1	MDL No. :	MFCD11845715
Formula :	C5H2F3N3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PSUXBAOGDOGJBK-UHFFFAOYSA-N
M.W :	225.08	Pubchem ID :	17925798
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.37
TPSA :	111.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	0.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.72 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (Ali) :	-2.72
Solubility :	0.43 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	29.4 mg/ml ; 0.131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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

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