1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C18H25N3O — CID 137203652

IUPAC1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESC=C/C=C\C=C(/C)[C@H]1CC(C)(C)n2nc(C)c(C(C)=O)c2N1
InChIInChI=1S/C18H25N3O/c1-7-8-9-10-12(2)15-11-18(5,6)21-17(19-15)16(14(4)22)13(3)20-21/h7-10,15,19H,1,11H2,2-6H3/b9-8-,12-10+/t15-/m1/s1
InChIKeyRTMRSYVOUMMGMS-DIZMZZSOSA-N
MW299.42 g/mol
LogP4.00
Rot. Bonds4

About 1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 137203652) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID137203652
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESC=C/C=C\C=C(/C)[C@H]1CC(C)(C)n2nc(C)c(C(C)=O)c2N1
InChIInChI=1S/C18H25N3O/c1-7-8-9-10-12(2)15-11-18(5,6)21-17(19-15)16(14(4)22)13(3)20-21/h7-10,15,19H,1,11H2,2-6H3/b9-8-,12-10+/t15-/m1/s1
InChIKeyRTMRSYVOUMMGMS-DIZMZZSOSA-N
XLogP4.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

US10118930, Example 407
CID 137018748
[(5R)-5-cyclohexa-2,4-dien-1-yl-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone
CID 136507270
ethyl 7-ethyl-5-[(1E,3Z,5E)-5-fluorohepta-1,3,5-trienyl]-2,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137203628
1-[(5R)-5-[(1E,3Z,5E)-6-fluorohepta-1,3,5-trienyl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 137203681
1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 137203682
1-[(5S)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 142866809
1,3,6-trimethyl-7H-pyrazolo[5,4-b]pyridin-4-one
CID 135590724
3,6-dimethyl-1-ethyl-1H-pyrazolo[3,4-b]pyridin-4-ol
CID 135735328
1-ethyl-3-methyl-5-(piperidin-1-ylmethyl)-7H-pyrazolo[5,4-b]pyridin-4-one
CID 135853015
1-ethyl-3,6-dimethyl-5-(piperidin-1-ylmethyl)-7H-pyrazolo[5,4-b]pyridin-4-one
CID 135853016
5-[(dimethylamino)methyl]-1-ethyl-3,6-dimethyl-7H-pyrazolo[5,4-b]pyridin-4-one
CID 135853018
1,3,5,6-tetramethyl-7H-pyrazolo[5,4-b]pyridin-4-one
CID 136153850

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 137203652) is 1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is C=C/C=C\C=C(/C)[C@H]1CC(C)(C)n2nc(C)c(C(C)=O)c2N1.
What is the InChIKey of 1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is RTMRSYVOUMMGMS-DIZMZZSOSA-N. The full InChI is InChI=1S/C18H25N3O/c1-7-8-9-10-12(2)15-11-18(5,6)21-17(19-15)16(14(4)22)13(3)20-21/h7-10,15,19H,1,11H2,2-6H3/b9-8-,12-10+/t15-/m1/s1.
What are the key properties of 1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 299.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 137203652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).