6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid

C20H19FN2O6 — CID 174458678

IUPAC6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(C(=O)c2ccnn2Cc2ccc(F)cc2)C(O)(C(=O)O)C1
InChIInChI=1S/C20H19FN2O6/c1-19(17(25)26)8-6-14(20(29,11-19)18(27)28)16(24)15-7-9-22-23(15)10-12-2-4-13(21)5-3-12/h2-9,14,29H,10-11H2,1H3,(H,25,26)(H,27,28)
InChIKeyWRIAHWFJAHFFPL-UHFFFAOYSA-N
MW402.38 g/mol
LogP1.74
Rot. Bonds6

About 6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid

6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 174458678) has the molecular formula C20H19FN2O6 and a molecular weight of 402.38 g/mol. Its IUPAC name is 6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID174458678
Molecular FormulaC20H19FN2O6
Molecular Weight402.38 g/mol
Exact Mass402.12
IUPAC Name6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(C(=O)c2ccnn2Cc2ccc(F)cc2)C(O)(C(=O)O)C1
InChIInChI=1S/C20H19FN2O6/c1-19(17(25)26)8-6-14(20(29,11-19)18(27)28)16(24)15-7-9-22-23(15)10-12-2-4-13(21)5-3-12/h2-9,14,29H,10-11H2,1H3,(H,25,26)(H,27,28)
InChIKeyWRIAHWFJAHFFPL-UHFFFAOYSA-N
XLogP1.74
TPSA129.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid (CID 174458678) is 6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC(C(=O)c2ccnn2Cc2ccc(F)cc2)C(O)(C(=O)O)C1.
What is the InChIKey of 6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is WRIAHWFJAHFFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O6/c1-19(17(25)26)8-6-14(20(29,11-19)18(27)28)16(24)15-7-9-22-23(15)10-12-2-4-13(21)5-3-12/h2-9,14,29H,10-11H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 402.38 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]-1-hydroxy-3-methylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 174458678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).