1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one

C13H14N6O2 — CID 130275259

IUPAC1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one
SMILESO=C(/C=C/n1nnn(-c2cccnc2)c1=O)N1CCCC1
InChIInChI=1S/C13H14N6O2/c20-12(17-7-1-2-8-17)5-9-18-13(21)19(16-15-18)11-4-3-6-14-10-11/h3-6,9-10H,1-2,7-8H2/b9-5+
InChIKeyOWXAKTWEXBDJCJ-WEVVVXLNSA-N
MW286.29 g/mol
LogP-0.08
Rot. Bonds3

About 1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one

1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one (PubChem CID 130275259) has the molecular formula C13H14N6O2 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one.

Molecular Properties

Compound Name1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one
PubChem CID130275259
Molecular FormulaC13H14N6O2
Molecular Weight286.29 g/mol
Exact Mass286.12
IUPAC Name1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one
SMILESO=C(/C=C/n1nnn(-c2cccnc2)c1=O)N1CCCC1
InChIInChI=1S/C13H14N6O2/c20-12(17-7-1-2-8-17)5-9-18-13(21)19(16-15-18)11-4-3-6-14-10-11/h3-6,9-10H,1-2,7-8H2/b9-5+
InChIKeyOWXAKTWEXBDJCJ-WEVVVXLNSA-N
XLogP-0.08
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N,N-dimethyl-3-(5-oxo-4-pyridin-3-yltetrazol-1-yl)prop-2-enamide
CID 130275377
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
3-pyridin-3-yltriazole-4-carboxylic acid
CID 96625209
(E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 108924523
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
6-bromo-4-methyl-2-pyridin-3-yl-1,2,4-triazine-3,5-dione
CID 67159541
(3R)-1-pyridin-3-ylpiperidine-3-carboxylic acid
CID 86332569
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38006125
N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 118068179
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 55784205
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 31716696

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one?
The IUPAC name of 1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one (CID 130275259) is 1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one.
What is the SMILES notation for 1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one?
The canonical SMILES for 1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one is O=C(/C=C/n1nnn(-c2cccnc2)c1=O)N1CCCC1.
What is the InChIKey of 1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one?
The InChIKey is OWXAKTWEXBDJCJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H14N6O2/c20-12(17-7-1-2-8-17)5-9-18-13(21)19(16-15-18)11-4-3-6-14-10-11/h3-6,9-10H,1-2,7-8H2/b9-5+.
What are the key properties of 1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one?
1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one has a molecular weight of 286.29 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-4-pyridin-3-yltetrazol-5-one is sourced from PubChem (CID 130275259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).