5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane

C₃₃H₄₈N₄O₅ — CID 144973915

About 5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane

5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane (PubChem CID 144973915) has the molecular formula C₃₃H₄₈N₄O₅ and a molecular weight of 580.77 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane
• PubChem CID: 144973915
• Molecular Formula: C₃₃H₄₈N₄O₅
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.36
• IUPAC Name: 5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane
• SMILES: CC.CCC(C)Cn1nc(C(=O)NC(CCc2ccccc2)C(=O)NCC(O)CC)cc1-c1c(OC)cccc1OC
• InChI: InChI=1S/C31H42N4O5.C2H6/c1-6-21(3)20-35-26(29-27(39-4)14-11-15-28(29)40-5)18-25(34-35)31(38)33-24(30(37)32-19-23(36)7-2)17-16-22-12-9-8-10-13-22;1-2/h8-15,18,21,23-24,36H,6-7,16-17,19-20H2,1-5H3,(H,32,37)(H,33,38);1-2H3
• InChIKey: JVDQNCLIVZOMTR-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane?

The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane (CID 144973915) is 5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane.

What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane?

The canonical SMILES for 5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane is CC.CCC(C)Cn1nc(C(=O)NC(CCc2ccccc2)C(=O)NCC(O)CC)cc1-c1c(OC)cccc1OC.

What is the InChIKey of 5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane?

The InChIKey is JVDQNCLIVZOMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5.C2H6/c1-6-21(3)20-35-26(29-27(39-4)14-11-15-28(29)40-5)18-25(34-35)31(38)33-24(30(37)32-19-23(36)7-2)17-16-22-12-9-8-10-13-22;1-2/h8-15,18,21,23-24,36H,6-7,16-17,19-20H2,1-5H3,(H,32,37)(H,33,38);1-2H3.

What are the key properties of 5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane?

5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane has a molecular weight of 580.77 g/mol, XLogP of 5.26, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane is sourced from PubChem (CID 144973915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144973915 — identifiers, structure, computed properties (public domain)

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