N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide

C28H33ClN4O5 — CID 157318056

About N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide

N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide (PubChem CID 157318056) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide.

Molecular Properties

• Compound Name: N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide
• PubChem CID: 157318056
• Molecular Formula: C28H33ClN4O5
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.21
• IUPAC Name: N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide
• SMILES: CCOc1ccc(Cl)cc1C(=O)CCC(C)(C)CC(=O)Nc1c(CC(N)=O)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C28H33ClN4O5/c1-5-38-23-12-11-18(29)15-20(23)22(34)13-14-28(2,3)17-25(36)31-26-21(16-24(30)35)32(4)33(27(26)37)19-9-7-6-8-10-19/h6-12,15H,5,13-14,16-17H2,1-4H3,(H2,30,35)(H,31,36)
• InChIKey: BDVMPYASDIKAID-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 125.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide?

The IUPAC name of N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide (CID 157318056) is N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide.

What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide?

The canonical SMILES for N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide is CCOc1ccc(Cl)cc1C(=O)CCC(C)(C)CC(=O)Nc1c(CC(N)=O)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide?

The InChIKey is BDVMPYASDIKAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-5-38-23-12-11-18(29)15-20(23)22(34)13-14-28(2,3)17-25(36)31-26-21(16-24(30)35)32(4)33(27(26)37)19-9-7-6-8-10-19/h6-12,15H,5,13-14,16-17H2,1-4H3,(H2,30,35)(H,31,36).

What are the key properties of N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide?

N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide has a molecular weight of 541.05 g/mol, XLogP of 4.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-amino-2-oxoethyl)-1-methyl-3-oxo-2-phenylpyrazol-4-yl]-6-(5-chloro-2-ethoxyphenyl)-3,3-dimethyl-6-oxohexanamide is sourced from PubChem (CID 157318056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).