1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one

C17H23FN4O2 — CID 110244987

IUPAC1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one
SMILESCC1=NN(CCC(=O)N2CCC(O)(c3cccnc3F)CC2)CC1
InChIInChI=1S/C17H23FN4O2/c1-13-4-9-22(20-13)10-5-15(23)21-11-6-17(24,7-12-21)14-3-2-8-19-16(14)18/h2-3,8,24H,4-7,9-12H2,1H3
InChIKeyXJQIDAUZRKNQDV-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.50
Rot. Bonds4

About 1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one

1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one (PubChem CID 110244987) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one
PubChem CID110244987
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one
SMILESCC1=NN(CCC(=O)N2CCC(O)(c3cccnc3F)CC2)CC1
InChIInChI=1S/C17H23FN4O2/c1-13-4-9-22(20-13)10-5-15(23)21-11-6-17(24,7-12-21)14-3-2-8-19-16(14)18/h2-3,8,24H,4-7,9-12H2,1H3
InChIKeyXJQIDAUZRKNQDV-UHFFFAOYSA-N
XLogP1.50
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one?
The IUPAC name of 1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one (CID 110244987) is 1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one?
The canonical SMILES for 1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one is CC1=NN(CCC(=O)N2CCC(O)(c3cccnc3F)CC2)CC1.
What is the InChIKey of 1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one?
The InChIKey is XJQIDAUZRKNQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-13-4-9-22(20-13)10-5-15(23)21-11-6-17(24,7-12-21)14-3-2-8-19-16(14)18/h2-3,8,24H,4-7,9-12H2,1H3.
What are the key properties of 1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one?
1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one has a molecular weight of 334.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-3-(5-methyl-3,4-dihydropyrazol-2-yl)propan-1-one is sourced from PubChem (CID 110244987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).