3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C24H29FN4O2 — CID 69139424

IUPAC3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCCCC(CCCCCc1ccc(F)cc1)c1[nH]ccc1CC(=O)C(=O)c1ncn[nH]1
InChIInChI=1S/C24H29FN4O2/c1-2-6-18(8-5-3-4-7-17-9-11-20(25)12-10-17)22-19(13-14-26-22)15-21(30)23(31)24-27-16-28-29-24/h9-14,16,18,26H,2-8,15H2,1H3,(H,27,28,29)
InChIKeyIYXUVWOPBSTQLI-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.95
Rot. Bonds13

About 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69139424) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69139424
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCCCC(CCCCCc1ccc(F)cc1)c1[nH]ccc1CC(=O)C(=O)c1ncn[nH]1
InChIInChI=1S/C24H29FN4O2/c1-2-6-18(8-5-3-4-7-17-9-11-20(25)12-10-17)22-19(13-14-26-22)15-21(30)23(31)24-27-16-28-29-24/h9-14,16,18,26H,2-8,15H2,1H3,(H,27,28,29)
InChIKeyIYXUVWOPBSTQLI-UHFFFAOYSA-N
XLogP4.95
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69139424) is 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is CCCC(CCCCCc1ccc(F)cc1)c1[nH]ccc1CC(=O)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is IYXUVWOPBSTQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-2-6-18(8-5-3-4-7-17-9-11-20(25)12-10-17)22-19(13-14-26-22)15-21(30)23(31)24-27-16-28-29-24/h9-14,16,18,26H,2-8,15H2,1H3,(H,27,28,29).
What are the key properties of 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 424.52 g/mol, XLogP of 4.95, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69139424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).