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

C16H13FN4O2 — CID 69138614

IUPAC3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1c[nH]cc1Cc1ccc(F)cc1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H13FN4O2/c17-13-3-1-10(2-4-13)5-11-7-18-8-12(11)6-14(22)15(23)16-19-9-20-21-16/h1-4,7-9,18H,5-6H2,(H,19,20,21)
InChIKeyPQGBJDYODWTFTA-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.86
Rot. Bonds6

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

3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69138614) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69138614
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1c[nH]cc1Cc1ccc(F)cc1)C(=O)c1ncn[nH]1
InChIInChI=1S/C16H13FN4O2/c17-13-3-1-10(2-4-13)5-11-7-18-8-12(11)6-14(22)15(23)16-19-9-20-21-16/h1-4,7-9,18H,5-6H2,(H,19,20,21)
InChIKeyPQGBJDYODWTFTA-UHFFFAOYSA-N
XLogP1.86
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69138614) is 3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1c[nH]cc1Cc1ccc(F)cc1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is PQGBJDYODWTFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c17-13-3-1-10(2-4-13)5-11-7-18-8-12(11)6-14(22)15(23)16-19-9-20-21-16/h1-4,7-9,18H,5-6H2,(H,19,20,21).
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 312.30 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).