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

C20H28FN3O2 — CID 137203628

IUPACethyl 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
SMILESC/C=C(F)\C=C/C=C/C1CC(C)(CC)n2nc(C)c(C(=O)OCC)c2N1
InChIInChI=1S/C20H28FN3O2/c1-6-15(21)11-9-10-12-16-13-20(5,7-2)24-18(22-16)17(14(4)23-24)19(25)26-8-3/h6,9-12,16,22H,7-8,13H2,1-5H3/b11-9-,12-10+,15-6+
InChIKeySCUGFGMXEWHFBH-FBGCJQTQSA-N
MW361.46 g/mol
LogP4.66
Rot. Bonds6

About 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

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 (PubChem CID 137203628) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID137203628
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Nameethyl 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
SMILESC/C=C(F)\C=C/C=C/C1CC(C)(CC)n2nc(C)c(C(=O)OCC)c2N1
InChIInChI=1S/C20H28FN3O2/c1-6-15(21)11-9-10-12-16-13-20(5,7-2)24-18(22-16)17(14(4)23-24)19(25)26-8-3/h6,9-12,16,22H,7-8,13H2,1-5H3/b11-9-,12-10+,15-6+
InChIKeySCUGFGMXEWHFBH-FBGCJQTQSA-N
XLogP4.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

US10118930, Example 458
CID 137018404
US10118930, Example 367
CID 137018439
US10118930, Example 461
CID 137018487
US10118930, Example 465
CID 137018619
US10118930, Example 466
CID 137018636
US10118930, Example 454
CID 137018702
US10118930, Example 459
CID 137018703
US10118930, Example 464
CID 137018756
US10118930, Example 460
CID 137025689
US10118930, Example 366
CID 137018304
US10118930, Example 365
CID 137018414
US10118930, Example 468
CID 137018474

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(F)\C=C/C=C/C1CC(C)(CC)n2nc(C)c(C(=O)OCC)c2N1.
What is the InChIKey of 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?
The InChIKey is SCUGFGMXEWHFBH-FBGCJQTQSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-6-15(21)11-9-10-12-16-13-20(5,7-2)24-18(22-16)17(14(4)23-24)19(25)26-8-3/h6,9-12,16,22H,7-8,13H2,1-5H3/b11-9-,12-10+,15-6+.
What are the key properties of 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?
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 has a molecular weight of 361.46 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137203628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).