N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide

C43H56Cl2N4O5 — CID 19369058

About N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide

N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide (PubChem CID 19369058) has the molecular formula C43H56Cl2N4O5 and a molecular weight of 779.85 g/mol. Its IUPAC name is N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide.

Molecular Properties

• Compound Name: N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide
• PubChem CID: 19369058
• Molecular Formula: C43H56Cl2N4O5
• Molecular Weight: 779.85 g/mol
• Exact Mass: 778.36
• IUPAC Name: N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide
• SMILES: CCCCCCCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(N(C(C)=O)C2=NN(c3c(C)cc(C)cc3Cl)C(=O)C2)c1
• InChI: InChI=1S/C43H56Cl2N4O5/c1-8-9-10-11-12-13-14-15-16-17-18-38(54-32-20-22-37(51)33(26-32)43(5,6)7)42(53)46-31-19-21-34(44)36(25-31)48(30(4)50)39-27-40(52)49(47-39)41-29(3)23-28(2)24-35(41)45/h19-26,38,51H,8-18,27H2,1-7H3,(H,46,53)
• InChIKey: FTJXAXDNVJQQAH-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 111.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.85
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide?

The IUPAC name of N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide (CID 19369058) is N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide.

What is the SMILES notation for N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide?

The canonical SMILES for N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide is CCCCCCCCCCCCC(Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(N(C(C)=O)C2=NN(c3c(C)cc(C)cc3Cl)C(=O)C2)c1.

What is the InChIKey of N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide?

The InChIKey is FTJXAXDNVJQQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56Cl2N4O5/c1-8-9-10-11-12-13-14-15-16-17-18-38(54-32-20-22-37(51)33(26-32)43(5,6)7)42(53)46-31-19-21-34(44)36(25-31)48(30(4)50)39-27-40(52)49(47-39)41-29(3)23-28(2)24-35(41)45/h19-26,38,51H,8-18,27H2,1-7H3,(H,46,53).

What are the key properties of N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide?

N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide has a molecular weight of 779.85 g/mol, XLogP of 11.41, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[acetyl-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-4-chlorophenyl]-2-(3-tert-butyl-4-hydroxyphenoxy)tetradecanamide is sourced from PubChem (CID 19369058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).