3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide

C28H44ClN3O — CID 19509334

IUPAC3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C28H44ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-28(33)27-23-26(31-32-27)24-18-20-25(29)21-19-24/h18-21,23H,2-17,22H2,1H3,(H,30,33)(H,31,32)
InChIKeyCXELOTMADNBRNU-UHFFFAOYSA-N
MW474.13 g/mol
LogP8.72
Rot. Bonds19

About 3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide

3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide (PubChem CID 19509334) has the molecular formula C28H44ClN3O and a molecular weight of 474.13 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide
PubChem CID19509334
Molecular FormulaC28H44ClN3O
Molecular Weight474.13 g/mol
Exact Mass473.32
IUPAC Name3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C28H44ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-28(33)27-23-26(31-32-27)24-18-20-25(29)21-19-24/h18-21,23H,2-17,22H2,1H3,(H,30,33)(H,31,32)
InChIKeyCXELOTMADNBRNU-UHFFFAOYSA-N
XLogP8.72
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.13
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-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

3-(4-chlorophenyl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
CID 19509582
3-amino-N-pentyl-1H-pyrazole-5-carboxamide
CID 64525391
N-(3-butoxypropyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]benzamide
CID 46091814
4-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19398520
3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-1H-pyrazole-5-carboxamide
CID 112814117
3-(4-chlorophenyl)-N-[2-(cyclopropylmethoxy)ethyl]-1H-pyrazole-5-carboxamide
CID 86900180
N-(3-hydroxypropyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71569743
3-(4-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 46920460
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513158
3-(4-chlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 46920467
(4-chlorophenyl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 12544472
3-(4-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 45030562

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide (CID 19509334) is 3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide?
The InChIKey is CXELOTMADNBRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-28(33)27-23-26(31-32-27)24-18-20-25(29)21-19-24/h18-21,23H,2-17,22H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide has a molecular weight of 474.13 g/mol, XLogP of 8.72, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19509334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).