ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

C17H22F3N3O3 — CID 137203739

IUPACethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC/C=C(\C=C(/C)OC)C1CC(C(F)(F)F)n2ncc(C(=O)OCC)c2N1
InChIInChI=1S/C17H22F3N3O3/c1-5-11(7-10(3)25-4)13-8-14(17(18,19)20)23-15(22-13)12(9-21-23)16(24)26-6-2/h5,7,9,13-14,22H,6,8H2,1-4H3/b10-7+,11-5+
InChIKeyVLPOESSGUILLLH-OLZFMVIBSA-N
MW373.38 g/mol
LogP3.84
Rot. Bonds5

About ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137203739) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137203739
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Nameethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC/C=C(\C=C(/C)OC)C1CC(C(F)(F)F)n2ncc(C(=O)OCC)c2N1
InChIInChI=1S/C17H22F3N3O3/c1-5-11(7-10(3)25-4)13-8-14(17(18,19)20)23-15(22-13)12(9-21-23)16(24)26-6-2/h5,7,9,13-14,22H,6,8H2,1-4H3/b10-7+,11-5+
InChIKeyVLPOESSGUILLLH-OLZFMVIBSA-N
XLogP3.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137203739) is ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is C/C=C(\C=C(/C)OC)C1CC(C(F)(F)F)n2ncc(C(=O)OCC)c2N1.
What is the InChIKey of ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is VLPOESSGUILLLH-OLZFMVIBSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-5-11(7-10(3)25-4)13-8-14(17(18,19)20)23-15(22-13)12(9-21-23)16(24)26-6-2/h5,7,9,13-14,22H,6,8H2,1-4H3/b10-7+,11-5+.
What are the key properties of ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 373.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137203739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).