5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine

C17H23N3 — CID 142866596

IUPAC5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
SMILESC=C/C=C(\C=C)C1CC(C)(C)n2ncc(C(=C)C)c2N1
InChIInChI=1S/C17H23N3/c1-7-9-13(8-2)15-10-17(5,6)20-16(19-15)14(11-18-20)12(3)4/h7-9,11,15,19H,1-3,10H2,4-6H3/b13-9+
InChIKeyGEWWMBRKWMKOJE-UKTHLTGXSA-N
MW269.39 g/mol
LogP4.13
Rot. Bonds4

About 5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine

5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine (PubChem CID 142866596) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
PubChem CID142866596
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
SMILESC=C/C=C(\C=C)C1CC(C)(C)n2ncc(C(=C)C)c2N1
InChIInChI=1S/C17H23N3/c1-7-9-13(8-2)15-10-17(5,6)20-16(19-15)14(11-18-20)12(3)4/h7-9,11,15,19H,1-3,10H2,4-6H3/b13-9+
InChIKeyGEWWMBRKWMKOJE-UKTHLTGXSA-N
XLogP4.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

1-[5-[(2Z,4Z)-1-fluorohepta-2,4-dien-2-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 137203639
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
1-(Propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine
CID 136308310
1-(4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)propane-1,3-diamine hydrochloride
CID 136389452
1-(4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)propane-1,3-diamine
CID 136389453
3-Prop-2-enyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 141059813
ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866595
1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol
CID 142866773
4-but-1-en-2-yl-1-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-methylpyrazol-5-amine;ethane;propane
CID 143843846

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine (CID 142866596) is 5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine is C=C/C=C(\C=C)C1CC(C)(C)n2ncc(C(=C)C)c2N1.
What is the InChIKey of 5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
The InChIKey is GEWWMBRKWMKOJE-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H23N3/c1-7-9-13(8-2)15-10-17(5,6)20-16(19-15)14(11-18-20)12(3)4/h7-9,11,15,19H,1-3,10H2,4-6H3/b13-9+.
What are the key properties of 5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine has a molecular weight of 269.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 142866596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).