1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid

C24H22N4O4 — CID 134417461

IUPAC1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)OCc2cc(C(=O)O)nn2Cc2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C24H22N4O4/c1-17-12-22(26-27(17)14-18-8-4-2-5-9-18)24(31)32-16-20-13-21(23(29)30)25-28(20)15-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3,(H,29,30)
InChIKeyUQHUJUYIGXTSEW-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.54
Rot. Bonds8

About 1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid

1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid (PubChem CID 134417461) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid
PubChem CID134417461
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)OCc2cc(C(=O)O)nn2Cc2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C24H22N4O4/c1-17-12-22(26-27(17)14-18-8-4-2-5-9-18)24(31)32-16-20-13-21(23(29)30)25-28(20)15-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3,(H,29,30)
InChIKeyUQHUJUYIGXTSEW-UHFFFAOYSA-N
XLogP3.54
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid (CID 134417461) is 1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid is Cc1cc(C(=O)OCc2cc(C(=O)O)nn2Cc2ccccc2)nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid?
The InChIKey is UQHUJUYIGXTSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-17-12-22(26-27(17)14-18-8-4-2-5-9-18)24(31)32-16-20-13-21(23(29)30)25-28(20)15-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3,(H,29,30).
What are the key properties of 1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid?
1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid has a molecular weight of 430.46 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 134417461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).