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

C15H12FN5O2 — CID 91064814

IUPAC1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1nn[nH]n1)c1ccn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C15H12FN5O2/c16-12-3-1-10(2-4-12)8-21-6-5-11(9-21)13(22)7-14(23)15-17-19-20-18-15/h1-6,9H,7-8H2,(H,17,18,19,20)
InChIKeyZKJJMHDGNAEFHW-UHFFFAOYSA-N
MW313.29 g/mol
LogP1.64
Rot. Bonds6

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

1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione (PubChem CID 91064814) has the molecular formula C15H12FN5O2 and a molecular weight of 313.29 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione
PubChem CID91064814
Molecular FormulaC15H12FN5O2
Molecular Weight313.29 g/mol
Exact Mass313.10
IUPAC Name1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1nn[nH]n1)c1ccn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C15H12FN5O2/c16-12-3-1-10(2-4-12)8-21-6-5-11(9-21)13(22)7-14(23)15-17-19-20-18-15/h1-6,9H,7-8H2,(H,17,18,19,20)
InChIKeyZKJJMHDGNAEFHW-UHFFFAOYSA-N
XLogP1.64
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
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-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione (CID 91064814) is 1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione is O=C(CC(=O)c1nn[nH]n1)c1ccn(Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione?
The InChIKey is ZKJJMHDGNAEFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O2/c16-12-3-1-10(2-4-12)8-21-6-5-11(9-21)13(22)7-14(23)15-17-19-20-18-15/h1-6,9H,7-8H2,(H,17,18,19,20).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione?
1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione has a molecular weight of 313.29 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione is sourced from PubChem (CID 91064814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).