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

C37H39N3O5 — CID 129246878

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

1-[3-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid (PubChem CID 129246878) has the molecular formula C37H39N3O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is 1-[3-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid
• PubChem CID: 129246878
• Molecular Formula: C37H39N3O5
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.29
• IUPAC Name: 1-[3-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid
• SMILES: CCc1cc(O[C@H]2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5OC)c4)c32)ccc1C1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C37H39N3O5/c1-3-23-21-29(13-14-30(23)24-16-18-39(19-17-24)35(41)26-10-11-26)45-33-15-12-25-6-5-9-31(34(25)33)27-7-4-8-28(20-27)40-36(44-2)32(22-38-40)37(42)43/h4-9,13-14,20-22,24,26,33H,3,10-12,15-19H2,1-2H3,(H,42,43)/t33-/m0/s1
• InChIKey: FHDCTNUVHHIEEM-XIFFEERXSA-N
• XLogP: 6.99
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid (CID 129246878) is 1-[3-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid.

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

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

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

The InChIKey is FHDCTNUVHHIEEM-XIFFEERXSA-N. The full InChI is InChI=1S/C37H39N3O5/c1-3-23-21-29(13-14-30(23)24-16-18-39(19-17-24)35(41)26-10-11-26)45-33-15-12-25-6-5-9-31(34(25)33)27-7-4-8-28(20-27)40-36(44-2)32(22-38-40)37(42)43/h4-9,13-14,20-22,24,26,33H,3,10-12,15-19H2,1-2H3,(H,42,43)/t33-/m0/s1.

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

1-[3-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid has a molecular weight of 605.74 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 129246878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).