4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide

C24H44BrN3O — CID 19266131

IUPAC4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C24H44BrN3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-24(29)23-22(25)21(2)28(3)27-23/h4-20H2,1-3H3,(H,26,29)
InChIKeyLBBFRDBKGSHOPI-UHFFFAOYSA-N
MW470.54 g/mol
LogP7.48
Rot. Bonds18

About 4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide

4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide (PubChem CID 19266131) has the molecular formula C24H44BrN3O and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide
PubChem CID19266131
Molecular FormulaC24H44BrN3O
Molecular Weight470.54 g/mol
Exact Mass469.27
IUPAC Name4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C24H44BrN3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-24(29)23-22(25)21(2)28(3)27-23/h4-20H2,1-3H3,(H,26,29)
InChIKeyLBBFRDBKGSHOPI-UHFFFAOYSA-N
XLogP7.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-methyl-N-octadecyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268166
4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide
CID 19266193
4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266245
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266293
1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea
CID 22305897
4,5-dibromo-N-hexyl-1H-pyrazole-3-carboxamide
CID 19508407
4-bromo-N-[1-(ethoxymethyl)pyrazol-4-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266362
4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide
CID 19476881
3-bromo-N-octadecylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462073
4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide
CID 14294049
1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid
CID 19496514
4-amino-N-hexyl-1-methylpyrazole-3-carboxamide
CID 65354108

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide (CID 19266131) is 4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1nn(C)c(C)c1Br.
What is the InChIKey of 4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide?
The InChIKey is LBBFRDBKGSHOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44BrN3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-24(29)23-22(25)21(2)28(3)27-23/h4-20H2,1-3H3,(H,26,29).
What are the key properties of 4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide?
4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 7.48, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide is sourced from PubChem (CID 19266131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).