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

C34H45Cl2N3O — CID 25147743

IUPAC1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]pyrazole-3-carboxamide
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C34H45Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-37-34(40)32-27-33(28-18-20-29(35)21-19-28)39(38-32)31-24-22-30(36)23-25-31/h9-10,18-25,27H,2-8,11-17,26H2,1H3,(H,37,40)/b10-9-
InChIKeyQBIRJKIKHWVOEU-KTKRTIGZSA-N
MW582.66 g/mol
LogP10.61
Rot. Bonds19

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

1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]pyrazole-3-carboxamide (PubChem CID 25147743) has the molecular formula C34H45Cl2N3O and a molecular weight of 582.66 g/mol. Its IUPAC name is 1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]pyrazole-3-carboxamide
PubChem CID25147743
Molecular FormulaC34H45Cl2N3O
Molecular Weight582.66 g/mol
Exact Mass581.29
IUPAC Name1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]pyrazole-3-carboxamide
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C34H45Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-37-34(40)32-27-33(28-18-20-29(35)21-19-28)39(38-32)31-24-22-30(36)23-25-31/h9-10,18-25,27H,2-8,11-17,26H2,1H3,(H,37,40)/b10-9-
InChIKeyQBIRJKIKHWVOEU-KTKRTIGZSA-N
XLogP10.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 510.61
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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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]pyrazole-3-carboxamide?
The IUPAC name of 1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]pyrazole-3-carboxamide (CID 25147743) is 1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]pyrazole-3-carboxamide?
The canonical SMILES for 1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]pyrazole-3-carboxamide is CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]pyrazole-3-carboxamide?
The InChIKey is QBIRJKIKHWVOEU-KTKRTIGZSA-N. The full InChI is InChI=1S/C34H45Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-37-34(40)32-27-33(28-18-20-29(35)21-19-28)39(38-32)31-24-22-30(36)23-25-31/h9-10,18-25,27H,2-8,11-17,26H2,1H3,(H,37,40)/b10-9-.
What are the key properties of 1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]pyrazole-3-carboxamide?
1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]pyrazole-3-carboxamide has a molecular weight of 582.66 g/mol, XLogP of 10.61, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-chlorophenyl)-N-[(Z)-octadec-9-enyl]pyrazole-3-carboxamide is sourced from PubChem (CID 25147743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).