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

C24H29FN4O2 — CID 69138043

IUPAC3-[3-[1-(3-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCCCCC(CCCCc1cccc(F)c1)c1cc[nH]c1CC(=O)C(=O)c1ncn[nH]1
InChIInChI=1S/C24H29FN4O2/c1-2-3-9-18(10-5-4-7-17-8-6-11-19(25)14-17)20-12-13-26-21(20)15-22(30)23(31)24-27-16-28-29-24/h6,8,11-14,16,18,26H,2-5,7,9-10,15H2,1H3,(H,27,28,29)
InChIKeyDDNWLBOOXLITFX-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.95
Rot. Bonds13

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

3-[3-[1-(3-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69138043) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-[3-[1-(3-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-[1-(3-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69138043
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name3-[3-[1-(3-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCCCCC(CCCCc1cccc(F)c1)c1cc[nH]c1CC(=O)C(=O)c1ncn[nH]1
InChIInChI=1S/C24H29FN4O2/c1-2-3-9-18(10-5-4-7-17-8-6-11-19(25)14-17)20-12-13-26-21(20)15-22(30)23(31)24-27-16-28-29-24/h6,8,11-14,16,18,26H,2-5,7,9-10,15H2,1H3,(H,27,28,29)
InChIKeyDDNWLBOOXLITFX-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-[3-[1-(3-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-[1-(3-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69138043) is 3-[3-[1-(3-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-[1-(3-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-[1-(3-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is CCCCC(CCCCc1cccc(F)c1)c1cc[nH]c1CC(=O)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[3-[1-(3-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is DDNWLBOOXLITFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-2-3-9-18(10-5-4-7-17-8-6-11-19(25)14-17)20-12-13-26-21(20)15-22(30)23(31)24-27-16-28-29-24/h6,8,11-14,16,18,26H,2-5,7,9-10,15H2,1H3,(H,27,28,29).
What are the key properties of 3-[3-[1-(3-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[3-[1-(3-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-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-[3-[1-(3-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).