ethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H26FN3O2 — CID 137203627

IUPACethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=C/C(=C\C=C/CF)C1CC(C)(C)n2nc(C)c(C(=O)OCC)c2N1
InChIInChI=1S/C19H26FN3O2/c1-6-14(10-8-9-11-20)15-12-19(4,5)23-17(21-15)16(13(3)22-23)18(24)25-7-2/h6,8-10,15,21H,1,7,11-12H2,2-5H3/b9-8-,14-10+
InChIKeySZDAJGHWJRFJGJ-MYSCJDEHSA-N
MW347.43 g/mol
LogP3.93
Rot. Bonds6

About ethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137203627) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is ethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137203627
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Nameethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=C/C(=C\C=C/CF)C1CC(C)(C)n2nc(C)c(C(=O)OCC)c2N1
InChIInChI=1S/C19H26FN3O2/c1-6-14(10-8-9-11-20)15-12-19(4,5)23-17(21-15)16(13(3)22-23)18(24)25-7-2/h6,8-10,15,21H,1,7,11-12H2,2-5H3/b9-8-,14-10+
InChIKeySZDAJGHWJRFJGJ-MYSCJDEHSA-N
XLogP3.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137203627) is ethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is C=C/C(=C\C=C/CF)C1CC(C)(C)n2nc(C)c(C(=O)OCC)c2N1.
What is the InChIKey of ethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is SZDAJGHWJRFJGJ-MYSCJDEHSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-6-14(10-8-9-11-20)15-12-19(4,5)23-17(21-15)16(13(3)22-23)18(24)25-7-2/h6,8-10,15,21H,1,7,11-12H2,2-5H3/b9-8-,14-10+.
What are the key properties of ethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 347.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3E,5Z)-7-fluorohepta-1,3,5-trien-3-yl]-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137203627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).