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

C14H12N6O2 — CID 69141043

IUPAC3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1[nH]ccc1Cc1ccccn1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H12N6O2/c21-12(13(22)14-17-19-20-18-14)8-11-9(4-6-16-11)7-10-3-1-2-5-15-10/h1-6,16H,7-8H2,(H,17,18,19,20)
InChIKeyHXMHDNVHMWVDNY-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.51
Rot. Bonds6

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

3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69141043) has the molecular formula C14H12N6O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69141043
Molecular FormulaC14H12N6O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1[nH]ccc1Cc1ccccn1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H12N6O2/c21-12(13(22)14-17-19-20-18-14)8-11-9(4-6-16-11)7-10-3-1-2-5-15-10/h1-6,16H,7-8H2,(H,17,18,19,20)
InChIKeyHXMHDNVHMWVDNY-UHFFFAOYSA-N
XLogP0.51
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.51
H-Bond Donors ≤ 52
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-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139867
3-[2-(pyridin-2-ylmethyl)furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141552
3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140107
3-[3-[4-(benzenesulfonyl)butyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139266
3-(2-phenylsulfanyl-1H-pyrrol-3-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138095
3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140846
3-hydroxy-1-[4-(pyridin-2-ylmethyl)furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139968
3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141108
3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138802
3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141836
2-(3-benzyl-1H-pyrrol-2-yl)acetamide
CID 154189130
4-(pyridin-2-ylmethyl)pyridazine-3-carboxamide
CID 140674287

Frequently Asked Questions

What is the IUPAC name of 3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69141043) is 3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1[nH]ccc1Cc1ccccn1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is HXMHDNVHMWVDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2/c21-12(13(22)14-17-19-20-18-14)8-11-9(4-6-16-11)7-10-3-1-2-5-15-10/h1-6,16H,7-8H2,(H,17,18,19,20).
What are the key properties of 3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 296.29 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69141043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).