ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate

C38H43N3O6 — CID 137370667

About ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate

ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate (PubChem CID 137370667) has the molecular formula C38H43N3O6 and a molecular weight of 637.78 g/mol. Its IUPAC name is ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate
• PubChem CID: 137370667
• Molecular Formula: C38H43N3O6
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.32
• IUPAC Name: ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3[C@@H](Oc3ccc(C5CCN(C(=O)C(C)O)CC5)c(CC)c3)CC4)c2)c1OC
• InChI: InChI=1S/C38H43N3O6/c1-5-25-22-30(14-15-31(25)26-17-19-40(20-18-26)36(43)24(3)42)47-34-16-13-27-9-8-12-32(35(27)34)28-10-7-11-29(21-28)41-37(45-4)33(23-39-41)38(44)46-6-2/h7-12,14-15,21-24,26,34,42H,5-6,13,16-20H2,1-4H3/t24?,34-/m0/s1
• InChIKey: WFHPIPJUNFSLRR-NEYGVQFESA-N
• XLogP: 6.44
• TPSA: 103.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate (CID 137370667) is ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3[C@@H](Oc3ccc(C5CCN(C(=O)C(C)O)CC5)c(CC)c3)CC4)c2)c1OC.

What is the InChIKey of ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate?

The InChIKey is WFHPIPJUNFSLRR-NEYGVQFESA-N. The full InChI is InChI=1S/C38H43N3O6/c1-5-25-22-30(14-15-31(25)26-17-19-40(20-18-26)36(43)24(3)42)47-34-16-13-27-9-8-12-32(35(27)34)28-10-7-11-29(21-28)41-37(45-4)33(23-39-41)38(44)46-6-2/h7-12,14-15,21-24,26,34,42H,5-6,13,16-20H2,1-4H3/t24?,34-/m0/s1.

What are the key properties of ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate?

ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate has a molecular weight of 637.78 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(3S)-3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate is sourced from PubChem (CID 137370667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).