5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide

C34H46ClN3O — CID 24896636

IUPAC5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C34H46ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-36-34(39)32-28-33(29-23-25-30(35)26-24-29)38(37-32)31-21-18-17-19-22-31/h9-10,17-19,21-26,28H,2-8,11-16,20,27H2,1H3,(H,36,39)/b10-9-
InChIKeyIOEQILIYUDHSJY-KTKRTIGZSA-N
MW548.22 g/mol
LogP9.96
Rot. Bonds19

About 5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide

5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 24896636) has the molecular formula C34H46ClN3O and a molecular weight of 548.22 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide
PubChem CID24896636
Molecular FormulaC34H46ClN3O
Molecular Weight548.22 g/mol
Exact Mass547.33
IUPAC Name5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C34H46ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-36-34(39)32-28-33(29-23-25-30(35)26-24-29)38(37-32)31-21-18-17-19-22-31/h9-10,17-19,21-26,28H,2-8,11-16,20,27H2,1H3,(H,36,39)/b10-9-
InChIKeyIOEQILIYUDHSJY-KTKRTIGZSA-N
XLogP9.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.22
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Rimonabant
CID 104850
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-Pyrazole-3-carboxamide
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5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide
CID 9868408
4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
CID 25027058
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 15603837
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-6-propan-2-yl-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 21868807
Cathepsin inhibitor 1
CID 44224135
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-c]pyridin-7(6H)-one
CID 11407971
1-[1-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea
CID 57343221
1-[1-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea
CID 57343222
1-[1-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-propylurea
CID 57343224
1-Butyl-3-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]urea
CID 57343389

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide (CID 24896636) is 5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide is CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is IOEQILIYUDHSJY-KTKRTIGZSA-N. The full InChI is InChI=1S/C34H46ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-36-34(39)32-28-33(29-23-25-30(35)26-24-29)38(37-32)31-21-18-17-19-22-31/h9-10,17-19,21-26,28H,2-8,11-16,20,27H2,1H3,(H,36,39)/b10-9-.
What are the key properties of 5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 548.22 g/mol, XLogP of 9.96, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 24896636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).