3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C14H19N3 — CID 144807181

IUPAC3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESC/C=C\C=C(/C=C\C)c1cnn2c1NCCC2
InChIInChI=1S/C14H19N3/c1-3-5-8-12(7-4-2)13-11-16-17-10-6-9-15-14(13)17/h3-5,7-8,11,15H,6,9-10H2,1-2H3/b5-3-,7-4-,12-8+
InChIKeyHMHOYECRGSGOCB-RAEMRTJTSA-N
MW229.33 g/mol
LogP3.23
Rot. Bonds3

About 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 144807181) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID144807181
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESC/C=C\C=C(/C=C\C)c1cnn2c1NCCC2
InChIInChI=1S/C14H19N3/c1-3-5-8-12(7-4-2)13-11-16-17-10-6-9-15-14(13)17/h3-5,7-8,11,15H,6,9-10H2,1-2H3/b5-3-,7-4-,12-8+
InChIKeyHMHOYECRGSGOCB-RAEMRTJTSA-N
XLogP3.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1H,4H,5H,6H,7H-pyrazolo(3,4-b)pyridine
CID 135966088
ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine
CID 142866690
ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866716
1,7-Dihydro-1,4-dimethyl-6H-pyrazolo[3,4-b]pyridin-6-one
CID 137219267
1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine
CID 142866691
5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866717
4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine
CID 123937238
2-(4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)ethylamine dihydrochloride
CID 135732759
2-(4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)ethanamine
CID 135732760
3-(4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)propylamine
CID 135732764
3-Tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136147566
3-Propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136307805

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 144807181) is 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is C/C=C\C=C(/C=C\C)c1cnn2c1NCCC2.
What is the InChIKey of 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is HMHOYECRGSGOCB-RAEMRTJTSA-N. The full InChI is InChI=1S/C14H19N3/c1-3-5-8-12(7-4-2)13-11-16-17-10-6-9-15-14(13)17/h3-5,7-8,11,15H,6,9-10H2,1-2H3/b5-3-,7-4-,12-8+.
What are the key properties of 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 229.33 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 144807181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).