3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H15N3O3 — CID 110483986

IUPAC3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCc1cnccn1
InChIInChI=1S/C14H15N3O3/c18-13(17-7-10-6-15-3-4-16-10)11-8-1-2-9(5-8)12(11)14(19)20/h1-4,6,8-9,11-12H,5,7H2,(H,17,18)(H,19,20)
InChIKeyQEWHLJZIQWNPNA-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.62
Rot. Bonds4

About 3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 110483986) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID110483986
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCc1cnccn1
InChIInChI=1S/C14H15N3O3/c18-13(17-7-10-6-15-3-4-16-10)11-8-1-2-9(5-8)12(11)14(19)20/h1-4,6,8-9,11-12H,5,7H2,(H,17,18)(H,19,20)
InChIKeyQEWHLJZIQWNPNA-UHFFFAOYSA-N
XLogP0.62
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51017090
(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1235930
3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114954619
3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61281202
(1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124864860
(1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124777918
(1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211060
(1R,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124715252
(1S,2R,3S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6945334
(1S,2S,3S,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389245
(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23733422
(1S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90472088

Frequently Asked Questions

What is the IUPAC name of 3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 110483986) is 3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCc1cnccn1.
What is the InChIKey of 3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QEWHLJZIQWNPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-13(17-7-10-6-15-3-4-16-10)11-8-1-2-9(5-8)12(11)14(19)20/h1-4,6,8-9,11-12H,5,7H2,(H,17,18)(H,19,20).
What are the key properties of 3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 110483986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).