1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methylpyrazole-4-carboxylic acid

C36H38N4O3 — CID 118627950

About 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methylpyrazole-4-carboxylic acid

1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 118627950) has the molecular formula C36H38N4O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methylpyrazole-4-carboxylic acid
• PubChem CID: 118627950
• Molecular Formula: C36H38N4O3
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.29
• IUPAC Name: 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methylpyrazole-4-carboxylic acid
• SMILES: Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C)c3)c21
• InChI: InChI=1S/C36H38N4O3/c1-22-19-27(24-15-17-39(18-16-24)35(41)26-9-10-26)12-13-32(22)38-33-14-11-25-5-4-8-30(34(25)33)28-6-3-7-29(20-28)40-23(2)31(21-37-40)36(42)43/h3-8,12-13,19-21,24,26,33,38H,9-11,14-18H2,1-2H3,(H,42,43)
• InChIKey: MZMWWWTUEBKUJA-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methylpyrazole-4-carboxylic acid (CID 118627950) is 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methylpyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methylpyrazole-4-carboxylic acid is Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C)c3)c21.

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

The InChIKey is MZMWWWTUEBKUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O3/c1-22-19-27(24-15-17-39(18-16-24)35(41)26-9-10-26)12-13-32(22)38-33-14-11-25-5-4-8-30(34(25)33)28-6-3-7-29(20-28)40-23(2)31(21-37-40)36(42)43/h3-8,12-13,19-21,24,26,33,38H,9-11,14-18H2,1-2H3,(H,42,43).

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

1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 574.73 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 118627950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).