1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid

C13H11F3N2O3 — CID 58567667

IUPAC1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)n(Cc2cc(F)c(F)c(F)c2)n1C
InChIInChI=1S/C13H11F3N2O3/c1-6-10(13(20)21)12(19)18(17(6)2)5-7-3-8(14)11(16)9(15)4-7/h3-4H,5H2,1-2H3,(H,20,21)
InChIKeyDOWQIEOZRBJERI-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.66
Rot. Bonds3

About 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid

1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid (PubChem CID 58567667) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid
PubChem CID58567667
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)n(Cc2cc(F)c(F)c(F)c2)n1C
InChIInChI=1S/C13H11F3N2O3/c1-6-10(13(20)21)12(19)18(17(6)2)5-7-3-8(14)11(16)9(15)4-7/h3-4H,5H2,1-2H3,(H,20,21)
InChIKeyDOWQIEOZRBJERI-UHFFFAOYSA-N
XLogP1.66
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid (CID 58567667) is 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid is Cc1c(C(=O)O)c(=O)n(Cc2cc(F)c(F)c(F)c2)n1C.
What is the InChIKey of 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is DOWQIEOZRBJERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-6-10(13(20)21)12(19)18(17(6)2)5-7-3-8(14)11(16)9(15)4-7/h3-4H,5H2,1-2H3,(H,20,21).
What are the key properties of 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid?
1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 300.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58567667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).