1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide

C21H22FN5O3 — CID 99787308

About 1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide

1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 99787308) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide
• PubChem CID: 99787308
• Molecular Formula: C21H22FN5O3
• Molecular Weight: 411.44 g/mol
• Exact Mass: 411.17
• IUPAC Name: 1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide
• SMILES: O=C(N[C@H]1CCCN(CCO)C1=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
• InChI: InChI=1S/C21H22FN5O3/c22-15-5-7-16(8-6-15)27-20(25-9-1-2-10-25)17(14-23-27)19(29)24-18-4-3-11-26(12-13-28)21(18)30/h1-2,5-10,14,18,28H,3-4,11-13H2,(H,24,29)/t18-/m0/s1
• InChIKey: HYEIEJRYISCMOU-SFHVURJKSA-N
• XLogP: 1.52
• TPSA: 92.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.44
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 99787308) is 1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide is O=C(N[C@H]1CCCN(CCO)C1=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1.

What is the InChIKey of 1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide?

The InChIKey is HYEIEJRYISCMOU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN5O3/c22-15-5-7-16(8-6-15)27-20(25-9-1-2-10-25)17(14-23-27)19(29)24-18-4-3-11-26(12-13-28)21(18)30/h1-2,5-10,14,18,28H,3-4,11-13H2,(H,24,29)/t18-/m0/s1.

What are the key properties of 1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide?

1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 99787308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).