N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide

C26H31ClN6O2 — CID 118510438

About N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide

N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 118510438) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide
• PubChem CID: 118510438
• Molecular Formula: C26H31ClN6O2
• Molecular Weight: 495.03 g/mol
• Exact Mass: 494.22
• IUPAC Name: N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide
• SMILES: Cc1cc(C)n(Cc2ccc(N3CC(=O)N(c4cc(CNC(=O)C(C)(C)C)ccc4Cl)N3)cc2)n1
• InChI: InChI=1S/C26H31ClN6O2/c1-17-12-18(2)31(29-17)15-19-6-9-21(10-7-19)32-16-24(34)33(30-32)23-13-20(8-11-22(23)27)14-28-25(35)26(3,4)5/h6-13,30H,14-16H2,1-5H3,(H,28,35)
• InChIKey: NZPYSKUZVAUDFE-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.03
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide (CID 118510438) is N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide is Cc1cc(C)n(Cc2ccc(N3CC(=O)N(c4cc(CNC(=O)C(C)(C)C)ccc4Cl)N3)cc2)n1.

What is the InChIKey of N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide?

The InChIKey is NZPYSKUZVAUDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-17-12-18(2)31(29-17)15-19-6-9-21(10-7-19)32-16-24(34)33(30-32)23-13-20(8-11-22(23)27)14-28-25(35)26(3,4)5/h6-13,30H,14-16H2,1-5H3,(H,28,35).

What are the key properties of N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide?

N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 495.03 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-[3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxotriazolidin-1-yl]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 118510438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).