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

C17H22FN3O2 — CID 137203722

IUPAC5-[(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
SMILESC/C(F)=C\C=C/C=C/C1CC(C)(C)n2nc(C)c(C(=O)O)c2N1
InChIInChI=1S/C17H22FN3O2/c1-11(18)8-6-5-7-9-13-10-17(3,4)21-15(19-13)14(16(22)23)12(2)20-21/h5-9,13,19H,10H2,1-4H3,(H,22,23)/b6-5-,9-7+,11-8+
InChIKeyGEDGPXAOCPEFET-OOYDICRXSA-N
MW319.38 g/mol
LogP3.79
Rot. Bonds4

About 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

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 (PubChem CID 137203722) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID137203722
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name5-[(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
SMILESC/C(F)=C\C=C/C=C/C1CC(C)(C)n2nc(C)c(C(=O)O)c2N1
InChIInChI=1S/C17H22FN3O2/c1-11(18)8-6-5-7-9-13-10-17(3,4)21-15(19-13)14(16(22)23)12(2)20-21/h5-9,13,19H,10H2,1-4H3,(H,22,23)/b6-5-,9-7+,11-8+
InChIKeyGEDGPXAOCPEFET-OOYDICRXSA-N
XLogP3.79
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(F)=C\C=C/C=C/C1CC(C)(C)n2nc(C)c(C(=O)O)c2N1.
What is the InChIKey of 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?
The InChIKey is GEDGPXAOCPEFET-OOYDICRXSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-11(18)8-6-5-7-9-13-10-17(3,4)21-15(19-13)14(16(22)23)12(2)20-21/h5-9,13,19H,10H2,1-4H3,(H,22,23)/b6-5-,9-7+,11-8+.
What are the key properties of 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?
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 has a molecular weight of 319.38 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137203722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).