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

C17H24FN3O — CID 137203639

IUPAC1-[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
SMILESCC/C=C\C=C(/CF)C1CC(C)(C)n2ncc(C(C)=O)c2N1
InChIInChI=1S/C17H24FN3O/c1-5-6-7-8-13(10-18)15-9-17(3,4)21-16(20-15)14(11-19-21)12(2)22/h6-8,11,15,20H,5,9-10H2,1-4H3/b7-6-,13-8+
InChIKeyLLPQSTRUTDTLNT-ONVRAGQBSA-N
MW305.40 g/mol
LogP3.87
Rot. Bonds5

About 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

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 (PubChem CID 137203639) has the molecular formula C17H24FN3O and a molecular weight of 305.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID137203639
Molecular FormulaC17H24FN3O
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Name1-[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
SMILESCC/C=C\C=C(/CF)C1CC(C)(C)n2ncc(C(C)=O)c2N1
InChIInChI=1S/C17H24FN3O/c1-5-6-7-8-13(10-18)15-9-17(3,4)21-16(20-15)14(11-19-21)12(2)22/h6-8,11,15,20H,5,9-10H2,1-4H3/b7-6-,13-8+
InChIKeyLLPQSTRUTDTLNT-ONVRAGQBSA-N
XLogP3.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone
CID 136507291
1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 137203678
5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203710
5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203712
N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142866470
ethyl 5-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142866573
N-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142866585
1-[5-Cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 142866615
5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142866693
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
[2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 142866812
6-(fluoromethyl)-1-methyl-7H-pyrazolo[5,4-b]pyridin-4-one
CID 156793360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C\C=C(/CF)C1CC(C)(C)n2ncc(C(C)=O)c2N1.
What is the InChIKey of 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?
The InChIKey is LLPQSTRUTDTLNT-ONVRAGQBSA-N. The full InChI is InChI=1S/C17H24FN3O/c1-5-6-7-8-13(10-18)15-9-17(3,4)21-16(20-15)14(11-19-21)12(2)22/h6-8,11,15,20H,5,9-10H2,1-4H3/b7-6-,13-8+.
What are the key properties of 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?
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 has a molecular weight of 305.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137203639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).