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

C15H12FN5O2 — CID 69138906

IUPAC3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1c[nH]c(Cc2ccc(F)cc2)c1)C(=O)c1nn[nH]n1
InChIInChI=1S/C15H12FN5O2/c16-11-3-1-9(2-4-11)5-12-6-10(8-17-12)7-13(22)14(23)15-18-20-21-19-15/h1-4,6,8,17H,5,7H2,(H,18,19,20,21)
InChIKeyMRSWMRWIYGBHGL-UHFFFAOYSA-N
MW313.29 g/mol
LogP1.25
Rot. Bonds6

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

3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69138906) has the molecular formula C15H12FN5O2 and a molecular weight of 313.29 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69138906
Molecular FormulaC15H12FN5O2
Molecular Weight313.29 g/mol
Exact Mass313.10
IUPAC Name3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1c[nH]c(Cc2ccc(F)cc2)c1)C(=O)c1nn[nH]n1
InChIInChI=1S/C15H12FN5O2/c16-11-3-1-9(2-4-11)5-12-6-10(8-17-12)7-13(22)14(23)15-18-20-21-19-15/h1-4,6,8,17H,5,7H2,(H,18,19,20,21)
InChIKeyMRSWMRWIYGBHGL-UHFFFAOYSA-N
XLogP1.25
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69138906) is 3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1c[nH]c(Cc2ccc(F)cc2)c1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is MRSWMRWIYGBHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O2/c16-11-3-1-9(2-4-11)5-12-6-10(8-17-12)7-13(22)14(23)15-18-20-21-19-15/h1-4,6,8,17H,5,7H2,(H,18,19,20,21).
What are the key properties of 3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 313.29 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).