5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide

C30H41N5O4 — CID 118569011

About 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide

5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 118569011) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
• PubChem CID: 118569011
• Molecular Formula: C30H41N5O4
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.32
• IUPAC Name: 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)NCCN(C)C)nn1CC(C)C
• InChI: InChI=1S/C30H41N5O4/c1-21(2)20-35-25(28-26(38-5)13-10-14-27(28)39-6)19-24(33-35)30(37)32-23(29(36)31-17-18-34(3)4)16-15-22-11-8-7-9-12-22/h7-14,19,21,23H,15-18,20H2,1-6H3,(H,31,36)(H,32,37)/t23-/m0/s1
• InChIKey: JDHNIMBSRJIBSV-QHCPKHFHSA-N
• XLogP: 3.63
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?

The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide (CID 118569011) is 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide.

What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?

The canonical SMILES for 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)NCCN(C)C)nn1CC(C)C.

What is the InChIKey of 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?

The InChIKey is JDHNIMBSRJIBSV-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H41N5O4/c1-21(2)20-35-25(28-26(38-5)13-10-14-27(28)39-6)19-24(33-35)30(37)32-23(29(36)31-17-18-34(3)4)16-15-22-11-8-7-9-12-22/h7-14,19,21,23H,15-18,20H2,1-6H3,(H,31,36)(H,32,37)/t23-/m0/s1.

What are the key properties of 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?

5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 3.63, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118569011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).