3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

C14H11N5O3 — CID 69141552

IUPAC3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccoc1Cc1ccccn1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H11N5O3/c20-11(13(21)14-16-18-19-17-14)7-9-4-6-22-12(9)8-10-3-1-2-5-15-10/h1-6H,7-8H2,(H,16,17,18,19)
InChIKeyALQQMTHEMWPBME-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.77
Rot. Bonds6

About 3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69141552) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69141552
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccoc1Cc1ccccn1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H11N5O3/c20-11(13(21)14-16-18-19-17-14)7-9-4-6-22-12(9)8-10-3-1-2-5-15-10/h1-6H,7-8H2,(H,16,17,18,19)
InChIKeyALQQMTHEMWPBME-UHFFFAOYSA-N
XLogP0.77
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139867
3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141043
3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140107
3-hydroxy-1-[4-(pyridin-2-ylmethyl)furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139968
2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid
CID 90980033
3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140846
3-(1-benzoylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 70027109
3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138802
3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141108
3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138095
1-(2H-tetrazol-5-yl)-3-(4-thiophen-2-ylfuran-2-yl)propane-1,2-dione
CID 175238932
furan-2-yl(2H-tetrazol-5-yl)methanone
CID 139864601

Frequently Asked Questions

What is the IUPAC name of 3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69141552) is 3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1ccoc1Cc1ccccn1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is ALQQMTHEMWPBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3/c20-11(13(21)14-16-18-19-17-14)7-9-4-6-22-12(9)8-10-3-1-2-5-15-10/h1-6H,7-8H2,(H,16,17,18,19).
What are the key properties of 3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 297.27 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69141552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).