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

C15H11FN4O3 — CID 69138802

IUPAC3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cocc1Cc1cccc(F)c1)C(=O)c1nn[nH]n1
InChIInChI=1S/C15H11FN4O3/c16-12-3-1-2-9(5-12)4-10-7-23-8-11(10)6-13(21)14(22)15-17-19-20-18-15/h1-3,5,7-8H,4,6H2,(H,17,18,19,20)
InChIKeyYTIZNSIEJOKGDO-UHFFFAOYSA-N
MW314.28 g/mol
LogP1.52
Rot. Bonds6

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

3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69138802) has the molecular formula C15H11FN4O3 and a molecular weight of 314.28 g/mol. Its IUPAC name is 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69138802
Molecular FormulaC15H11FN4O3
Molecular Weight314.28 g/mol
Exact Mass314.08
IUPAC Name3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cocc1Cc1cccc(F)c1)C(=O)c1nn[nH]n1
InChIInChI=1S/C15H11FN4O3/c16-12-3-1-2-9(5-12)4-10-7-23-8-11(10)6-13(21)14(22)15-17-19-20-18-15/h1-3,5,7-8H,4,6H2,(H,17,18,19,20)
InChIKeyYTIZNSIEJOKGDO-UHFFFAOYSA-N
XLogP1.52
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[4-[(4-fluorophenyl)methyl]furan-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69142081
3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138608
3-[2-[(3-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138780
3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69137859
3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 174449649
3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141552
3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138229
3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138465
3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141836
3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid
CID 115093000
3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141043
5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69138802) is 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1cocc1Cc1cccc(F)c1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is YTIZNSIEJOKGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O3/c16-12-3-1-2-9(5-12)4-10-7-23-8-11(10)6-13(21)14(22)15-17-19-20-18-15/h1-3,5,7-8H,4,6H2,(H,17,18,19,20).
What are the key properties of 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 314.28 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).