1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione

C18H15FN4O2 — CID 160885913

IUPAC1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione
SMILESO=C(CC(=O)Cn1nnc(-c2ccccc2)n1)Cc1ccccc1F
InChIInChI=1S/C18H15FN4O2/c19-17-9-5-4-8-14(17)10-15(24)11-16(25)12-23-21-18(20-22-23)13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeySNPYYLYFRGUARC-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.25
Rot. Bonds7

About 1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione

1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione (PubChem CID 160885913) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione
PubChem CID160885913
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Name1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione
SMILESO=C(CC(=O)Cn1nnc(-c2ccccc2)n1)Cc1ccccc1F
InChIInChI=1S/C18H15FN4O2/c19-17-9-5-4-8-14(17)10-15(24)11-16(25)12-23-21-18(20-22-23)13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeySNPYYLYFRGUARC-UHFFFAOYSA-N
XLogP2.25
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione?
The IUPAC name of 1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione (CID 160885913) is 1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione?
The canonical SMILES for 1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione is O=C(CC(=O)Cn1nnc(-c2ccccc2)n1)Cc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione?
The InChIKey is SNPYYLYFRGUARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2/c19-17-9-5-4-8-14(17)10-15(24)11-16(25)12-23-21-18(20-22-23)13-6-2-1-3-7-13/h1-9H,10-12H2.
What are the key properties of 1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione?
1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione has a molecular weight of 338.34 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-(5-phenyltetrazol-2-yl)pentane-2,4-dione is sourced from PubChem (CID 160885913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).