5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid

C24H19F3N4O4 — CID 134417460

IUPAC5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)OCc2cc(C(=O)O)nn2Cc2ccccc2F)nn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C24H19F3N4O4/c1-14-8-22(29-30(14)11-15-6-7-19(26)20(27)9-15)24(34)35-13-17-10-21(23(32)33)28-31(17)12-16-4-2-3-5-18(16)25/h2-10H,11-13H2,1H3,(H,32,33)
InChIKeyOEQPOFVWMQEDMS-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.96
Rot. Bonds8

About 5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid

5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 134417460) has the molecular formula C24H19F3N4O4 and a molecular weight of 484.43 g/mol. Its IUPAC name is 5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID134417460
Molecular FormulaC24H19F3N4O4
Molecular Weight484.43 g/mol
Exact Mass484.14
IUPAC Name5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)OCc2cc(C(=O)O)nn2Cc2ccccc2F)nn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C24H19F3N4O4/c1-14-8-22(29-30(14)11-15-6-7-19(26)20(27)9-15)24(34)35-13-17-10-21(23(32)33)28-31(17)12-16-4-2-3-5-18(16)25/h2-10H,11-13H2,1H3,(H,32,33)
InChIKeyOEQPOFVWMQEDMS-UHFFFAOYSA-N
XLogP3.96
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid (CID 134417460) is 5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid is Cc1cc(C(=O)OCc2cc(C(=O)O)nn2Cc2ccccc2F)nn1Cc1ccc(F)c(F)c1.
What is the InChIKey of 5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is OEQPOFVWMQEDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O4/c1-14-8-22(29-30(14)11-15-6-7-19(26)20(27)9-15)24(34)35-13-17-10-21(23(32)33)28-31(17)12-16-4-2-3-5-18(16)25/h2-10H,11-13H2,1H3,(H,32,33).
What are the key properties of 5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 484.43 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 134417460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).