N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide

C26H30Cl2N4O2 — CID 4556601

About N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide

N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide (PubChem CID 4556601) has the molecular formula C26H30Cl2N4O2 and a molecular weight of 501.46 g/mol. Its IUPAC name is N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide
• PubChem CID: 4556601
• Molecular Formula: C26H30Cl2N4O2
• Molecular Weight: 501.46 g/mol
• Exact Mass: 500.17
• IUPAC Name: N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)Cc1ccccc1
• InChI: InChI=1S/C26H30Cl2N4O2/c1-17(2)25(34)31(15-18-9-7-6-8-10-18)16-24(33)29-23-14-22(26(3,4)5)30-32(23)19-11-12-20(27)21(28)13-19/h6-14,17H,15-16H2,1-5H3,(H,29,33)
• InChIKey: KZCJFQUVNWMARQ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide?

The IUPAC name of N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide (CID 4556601) is N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide.

What is the SMILES notation for N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide?

The canonical SMILES for N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide is CC(C)C(=O)N(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)c(Cl)c1)Cc1ccccc1.

What is the InChIKey of N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide?

The InChIKey is KZCJFQUVNWMARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O2/c1-17(2)25(34)31(15-18-9-7-6-8-10-18)16-24(33)29-23-14-22(26(3,4)5)30-32(23)19-11-12-20(27)21(28)13-19/h6-14,17H,15-16H2,1-5H3,(H,29,33).

What are the key properties of N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide?

N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide has a molecular weight of 501.46 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylpropanamide is sourced from PubChem (CID 4556601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).