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

C21H22FN5O3 — CID 99787308

IUPAC1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESO=C(N[C@H]1CCCN(CCO)C1=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIInChI=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
InChIKeyHYEIEJRYISCMOU-SFHVURJKSA-N
MW411.44 g/mol
LogP1.52
Rot. Bonds6

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 Name1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID99787308
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name1-(4-fluorophenyl)-N-[(3S)-1-(2-hydroxyethyl)-2-oxopiperidin-3-yl]-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESO=C(N[C@H]1CCCN(CCO)C1=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIInChI=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
InChIKeyHYEIEJRYISCMOU-SFHVURJKSA-N
XLogP1.52
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).