5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide

C32H41Cl3N4O — CID 166948840

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide (PubChem CID 166948840) has the molecular formula C32H41Cl3N4O and a molecular weight of 604.07 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide
• PubChem CID: 166948840
• Molecular Formula: C32H41Cl3N4O
• Molecular Weight: 604.07 g/mol
• Exact Mass: 602.23
• IUPAC Name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide
• SMILES: C=CCC(CC)(CC)NCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
• InChI: InChI=1S/C32H41Cl3N4O/c1-5-19-32(6-2,7-3)37-21-12-10-8-9-11-20-36-31(40)29-23(4)30(24-13-15-25(33)16-14-24)39(38-29)28-18-17-26(34)22-27(28)35/h5,13-18,22,37H,1,6-12,19-21H2,2-4H3,(H,36,40)
• InChIKey: AEHGRKDFMFFAGE-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.07
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide (CID 166948840) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide is C=CCC(CC)(CC)NCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.

What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide?

The InChIKey is AEHGRKDFMFFAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41Cl3N4O/c1-5-19-32(6-2,7-3)37-21-12-10-8-9-11-20-36-31(40)29-23(4)30(24-13-15-25(33)16-14-24)39(38-29)28-18-17-26(34)22-27(28)35/h5,13-18,22,37H,1,6-12,19-21H2,2-4H3,(H,36,40).

What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide?

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide has a molecular weight of 604.07 g/mol, XLogP of 9.21, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166948840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).