N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C25H30N4O5 — CID 2430671

About N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 2430671) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
• PubChem CID: 2430671
• Molecular Formula: C25H30N4O5
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.22
• IUPAC Name: N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
• SMILES: COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(C)C)c1
• InChI: InChI=1S/C25H30N4O5/c1-15(2)21(26-23(30)17-12-19(33-5)14-20(13-17)34-6)24(31)27-22-16(3)28(4)29(25(22)32)18-10-8-7-9-11-18/h7-15,21H,1-6H3,(H,26,30)(H,27,31)/t21-/m0/s1
• InChIKey: XPVQCPNZHDKUOZ-NRFANRHFSA-N
• XLogP: 2.89
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?

The IUPAC name of N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 2430671) is N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?

The canonical SMILES for N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(C)C)c1.

What is the InChIKey of N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?

The InChIKey is XPVQCPNZHDKUOZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-15(2)21(26-23(30)17-12-19(33-5)14-20(13-17)34-6)24(31)27-22-16(3)28(4)29(25(22)32)18-10-8-7-9-11-18/h7-15,21H,1-6H3,(H,26,30)(H,27,31)/t21-/m0/s1.

What are the key properties of N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?

N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 466.54 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 2430671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).