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

C16H25N3 — CID 144807180

IUPACethane;3-[(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.CC
InChIInChI=1S/C14H19N3.C2H6/c1-3-5-8-12(7-4-2)13-11-16-17-10-6-9-15-14(13)17;1-2/h3-5,7-8,11,15H,6,9-10H2,1-2H3;1-2H3/b5-3-,7-4-,12-8+;
InChIKeyBEZWPBHOUXWFBG-KPTAFYMQSA-N
MW259.40 g/mol
LogP4.26
Rot. Bonds3

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

ethane;3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 144807180) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is ethane;3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Nameethane;3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID144807180
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Nameethane;3-[(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.CC
InChIInChI=1S/C14H19N3.C2H6/c1-3-5-8-12(7-4-2)13-11-16-17-10-6-9-15-14(13)17;1-2/h3-5,7-8,11,15H,6,9-10H2,1-2H3;1-2H3/b5-3-,7-4-,12-8+;
InChIKeyBEZWPBHOUXWFBG-KPTAFYMQSA-N
XLogP4.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 54.26
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

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-[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-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
2-(4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)propane-1,3-diamine
CID 136350121
3-ethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 136841218
(3E,7E)-3,15-dimethyl-2,9,14,15-tetrazabicyclo[10.3.0]pentadeca-1(12),3,7,13-tetraene
CID 137200370

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of ethane;3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 144807180) is ethane;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 ethane;3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is BEZWPBHOUXWFBG-KPTAFYMQSA-N. The full InChI is InChI=1S/C14H19N3.C2H6/c1-3-5-8-12(7-4-2)13-11-16-17-10-6-9-15-14(13)17;1-2/h3-5,7-8,11,15H,6,9-10H2,1-2H3;1-2H3/b5-3-,7-4-,12-8+;.
What are the key properties of ethane;3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
ethane;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 259.40 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 144807180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).