1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide

C28H48BrN5O — CID 19264186

IUPAC1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccn(Cn2nc(C)c(Br)c2C)n1
InChIInChI=1S/C28H48BrN5O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-28(35)26-20-22-33(32-26)23-34-25(3)27(29)24(2)31-34/h20,22H,4-19,21,23H2,1-3H3,(H,30,35)
InChIKeyJVAAMGVDFQPLLN-UHFFFAOYSA-N
MW550.63 g/mol
LogP7.96
Rot. Bonds20

About 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide

1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide (PubChem CID 19264186) has the molecular formula C28H48BrN5O and a molecular weight of 550.63 g/mol. Its IUPAC name is 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide
PubChem CID19264186
Molecular FormulaC28H48BrN5O
Molecular Weight550.63 g/mol
Exact Mass549.30
IUPAC Name1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccn(Cn2nc(C)c(Br)c2C)n1
InChIInChI=1S/C28H48BrN5O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-28(35)26-20-22-33(32-26)23-34-25(3)27(29)24(2)31-34/h20,22H,4-19,21,23H2,1-3H3,(H,30,35)
InChIKeyJVAAMGVDFQPLLN-UHFFFAOYSA-N
XLogP7.96
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19264241
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19264318
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide
CID 35327322
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282907
N-butyl-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265041
N-hexyl-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide
CID 19264482
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19264437
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]pyrazole-3-carboxamide
CID 35327288
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19264280
N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19264401
4-[[1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19272028
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 35327127

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide (CID 19264186) is 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1ccn(Cn2nc(C)c(Br)c2C)n1.
What is the InChIKey of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide?
The InChIKey is JVAAMGVDFQPLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48BrN5O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-28(35)26-20-22-33(32-26)23-34-25(3)27(29)24(2)31-34/h20,22H,4-19,21,23H2,1-3H3,(H,30,35).
What are the key properties of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide?
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide has a molecular weight of 550.63 g/mol, XLogP of 7.96, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide is sourced from PubChem (CID 19264186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).