1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid

C24H43N3O3 — CID 19496514

IUPAC1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1nn(C)cc1C(=O)O
InChIInChI=1S/C24H43N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-23(28)22-21(24(29)30)20-27(2)26-22/h20H,3-19H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyGKAQOJIASVFWMI-UHFFFAOYSA-N
MW421.63 g/mol
LogP6.11
Rot. Bonds19

About 1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid

1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid (PubChem CID 19496514) has the molecular formula C24H43N3O3 and a molecular weight of 421.63 g/mol. Its IUPAC name is 1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid
PubChem CID19496514
Molecular FormulaC24H43N3O3
Molecular Weight421.63 g/mol
Exact Mass421.33
IUPAC Name1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1nn(C)cc1C(=O)O
InChIInChI=1S/C24H43N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-23(28)22-21(24(29)30)20-27(2)26-22/h20H,3-19H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyGKAQOJIASVFWMI-UHFFFAOYSA-N
XLogP6.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxypropylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623940
4-amino-N-hexyl-1-methylpyrazole-3-carboxamide
CID 65354108
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
3-(cyclopropylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 15679514
N-butyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 3945848
3-[2-[(1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498431
4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid
CID 58489306
5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid
CID 69296098
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-(pentylcarbamoyl)pyridine-3-carboxylic acid
CID 63614748

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid (CID 19496514) is 1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid is CCCCCCCCCCCCCCCCCCNC(=O)c1nn(C)cc1C(=O)O.
What is the InChIKey of 1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid?
The InChIKey is GKAQOJIASVFWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-23(28)22-21(24(29)30)20-27(2)26-22/h20H,3-19H2,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid?
1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid has a molecular weight of 421.63 g/mol, XLogP of 6.11, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 19496514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).