1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid

C25H28N4O5 — CID 87676823

IUPAC1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid
SMILESCON(C(=O)c1ccc(C)c(-n2cc(C(=O)O)cn2)c1)c1cc(NC(C)=O)cc(C(C)(C)C)c1
InChIInChI=1S/C25H28N4O5/c1-15-7-8-17(9-22(15)28-14-18(13-26-28)24(32)33)23(31)29(34-6)21-11-19(25(3,4)5)10-20(12-21)27-16(2)30/h7-14H,1-6H3,(H,27,30)(H,32,33)
InChIKeyXLSZHONVNYDHOL-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.34
Rot. Bonds6

About 1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid

1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid (PubChem CID 87676823) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid
PubChem CID87676823
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid
SMILESCON(C(=O)c1ccc(C)c(-n2cc(C(=O)O)cn2)c1)c1cc(NC(C)=O)cc(C(C)(C)C)c1
InChIInChI=1S/C25H28N4O5/c1-15-7-8-17(9-22(15)28-14-18(13-26-28)24(32)33)23(31)29(34-6)21-11-19(25(3,4)5)10-20(12-21)27-16(2)30/h7-14H,1-6H3,(H,27,30)(H,32,33)
InChIKeyXLSZHONVNYDHOL-UHFFFAOYSA-N
XLogP4.34
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid (CID 87676823) is 1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid is CON(C(=O)c1ccc(C)c(-n2cc(C(=O)O)cn2)c1)c1cc(NC(C)=O)cc(C(C)(C)C)c1.
What is the InChIKey of 1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid?
The InChIKey is XLSZHONVNYDHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-15-7-8-17(9-22(15)28-14-18(13-26-28)24(32)33)23(31)29(34-6)21-11-19(25(3,4)5)10-20(12-21)27-16(2)30/h7-14H,1-6H3,(H,27,30)(H,32,33).
What are the key properties of 1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid?
1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid has a molecular weight of 464.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-acetamido-5-tert-butylphenyl)-methoxycarbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 87676823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).