2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid

C19H25N3O4 — CID 11152579

IUPAC2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]n(C(=O)NCCCCC3CCCCC3)c(=O)c12
InChIInChI=1S/C19H25N3O4/c23-17-16-14(18(24)25)10-6-11-15(16)21-22(17)19(26)20-12-5-4-9-13-7-2-1-3-8-13/h6,10-11,13,21H,1-5,7-9,12H2,(H,20,26)(H,24,25)
InChIKeyMGUAACFLAOQRFW-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.34
Rot. Bonds6

About 2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid

2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid (PubChem CID 11152579) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid
PubChem CID11152579
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]n(C(=O)NCCCCC3CCCCC3)c(=O)c12
InChIInChI=1S/C19H25N3O4/c23-17-16-14(18(24)25)10-6-11-15(16)21-22(17)19(26)20-12-5-4-9-13-7-2-1-3-8-13/h6,10-11,13,21H,1-5,7-9,12H2,(H,20,26)(H,24,25)
InChIKeyMGUAACFLAOQRFW-UHFFFAOYSA-N
XLogP3.34
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid?
The IUPAC name of 2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid (CID 11152579) is 2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid?
The canonical SMILES for 2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid is O=C(O)c1cccc2[nH]n(C(=O)NCCCCC3CCCCC3)c(=O)c12.
What is the InChIKey of 2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid?
The InChIKey is MGUAACFLAOQRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c23-17-16-14(18(24)25)10-6-11-15(16)21-22(17)19(26)20-12-5-4-9-13-7-2-1-3-8-13/h6,10-11,13,21H,1-5,7-9,12H2,(H,20,26)(H,24,25).
What are the key properties of 2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid?
2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylbutylcarbamoyl)-3-oxo-1H-indazole-4-carboxylic acid is sourced from PubChem (CID 11152579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).