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

C18H24FN3O — CID 137203681

IUPAC1-[(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
SMILESCC(=O)c1c(C)nn2c1N[C@@H](/C=C/C=C\C=C(/C)F)CC2(C)C
InChIInChI=1S/C18H24FN3O/c1-12(19)9-7-6-8-10-15-11-18(4,5)22-17(20-15)16(14(3)23)13(2)21-22/h6-10,15,20H,11H2,1-5H3/b7-6-,10-8+,12-9+/t15-/m0/s1
InChIKeyRVDHLKKUVXXLKY-ORJPXNKSSA-N
MW317.41 g/mol
LogP4.30
Rot. Bonds4

About 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

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 (PubChem CID 137203681) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID137203681
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name1-[(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
SMILESCC(=O)c1c(C)nn2c1N[C@@H](/C=C/C=C\C=C(/C)F)CC2(C)C
InChIInChI=1S/C18H24FN3O/c1-12(19)9-7-6-8-10-15-11-18(4,5)22-17(20-15)16(14(3)23)13(2)21-22/h6-10,15,20H,11H2,1-5H3/b7-6-,10-8+,12-9+/t15-/m0/s1
InChIKeyRVDHLKKUVXXLKY-ORJPXNKSSA-N
XLogP4.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1,3-Dimethyl-6-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-ol
CID 135424139
[(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-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 137203682
5-[(1E,3Z,5E)-6-fluorohepta-1,3,5-trienyl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203722
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
(5R)-5-cyclohexa-2,4-dien-1-yl-N-(3-ethylhexan-3-yl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507289
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
1-[(5R)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2,7,7-trimethyl-4,5,6,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone
CID 137203672
1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 142866671

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1c(C)nn2c1N[C@@H](/C=C/C=C\C=C(/C)F)CC2(C)C.
What is the InChIKey of 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?
The InChIKey is RVDHLKKUVXXLKY-ORJPXNKSSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-12(19)9-7-6-8-10-15-11-18(4,5)22-17(20-15)16(14(3)23)13(2)21-22/h6-10,15,20H,11H2,1-5H3/b7-6-,10-8+,12-9+/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 317.41 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137203681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).