1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid

C38H42N4O5 — CID 129246908

About 1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid

1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid (PubChem CID 129246908) has the molecular formula C38H42N4O5 and a molecular weight of 634.78 g/mol. Its IUPAC name is 1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid
• PubChem CID: 129246908
• Molecular Formula: C38H42N4O5
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.32
• IUPAC Name: 1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid
• SMILES: CCc1cc(NC2CCc3cccc(-c4ccc(OC)c(-n5ncc(C(=O)O)c5OC)c4)c32)ccc1C1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C38H42N4O5/c1-4-23-20-28(12-13-29(23)24-16-18-41(19-17-24)36(43)26-8-9-26)40-32-14-10-25-6-5-7-30(35(25)32)27-11-15-34(46-2)33(21-27)42-37(47-3)31(22-39-42)38(44)45/h5-7,11-13,15,20-22,24,26,32,40H,4,8-10,14,16-19H2,1-3H3,(H,44,45)
• InChIKey: QPFGKPWBFVNVKS-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid?

The IUPAC name of 1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid (CID 129246908) is 1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid?

The canonical SMILES for 1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid is CCc1cc(NC2CCc3cccc(-c4ccc(OC)c(-n5ncc(C(=O)O)c5OC)c4)c32)ccc1C1CCN(C(=O)C2CC2)CC1.

What is the InChIKey of 1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid?

The InChIKey is QPFGKPWBFVNVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O5/c1-4-23-20-28(12-13-29(23)24-16-18-41(19-17-24)36(43)26-8-9-26)40-32-14-10-25-6-5-7-30(35(25)32)27-11-15-34(46-2)33(21-27)42-37(47-3)31(22-39-42)38(44)45/h5-7,11-13,15,20-22,24,26,32,40H,4,8-10,14,16-19H2,1-3H3,(H,44,45).

What are the key properties of 1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid?

1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid has a molecular weight of 634.78 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylanilino]-2,3-dihydro-1H-inden-4-yl]-2-methoxyphenyl]-5-methoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 129246908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).