1-[3-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid

C38H41N3O4 — CID 129246884

About 1-[3-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid

1-[3-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid (PubChem CID 129246884) has the molecular formula C38H41N3O4 and a molecular weight of 603.76 g/mol. Its IUPAC name is 1-[3-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid
• PubChem CID: 129246884
• Molecular Formula: C38H41N3O4
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.31
• IUPAC Name: 1-[3-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid
• SMILES: CCc1cc(C[C@H]2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5OC)c4)c32)ccc1C1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C38H41N3O4/c1-3-25-20-24(10-15-32(25)26-16-18-40(19-17-26)36(42)28-12-13-28)21-30-14-11-27-6-5-9-33(35(27)30)29-7-4-8-31(22-29)41-37(45-2)34(23-39-41)38(43)44/h4-10,15,20,22-23,26,28,30H,3,11-14,16-19,21H2,1-2H3,(H,43,44)/t30-/m1/s1
• InChIKey: AFTCYBTXHMKRKW-SSEXGKCCSA-N
• XLogP: 7.20
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid (CID 129246884) is 1-[3-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[3-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid is CCc1cc(C[C@H]2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5OC)c4)c32)ccc1C1CCN(C(=O)C2CC2)CC1.

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

The InChIKey is AFTCYBTXHMKRKW-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H41N3O4/c1-3-25-20-24(10-15-32(25)26-16-18-40(19-17-26)36(42)28-12-13-28)21-30-14-11-27-6-5-9-33(35(27)30)29-7-4-8-31(22-29)41-37(45-2)34(23-39-41)38(43)44/h4-10,15,20,22-23,26,28,30H,3,11-14,16-19,21H2,1-2H3,(H,43,44)/t30-/m1/s1.

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

1-[3-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid has a molecular weight of 603.76 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3R)-3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenyl]methyl]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 129246884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).