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

C17H22FN3O2 — CID 142866573

IUPACethyl 5-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=C/C=C(\C(=C)F)C1CC(C)(C)n2ncc(C(=O)OCC)c2N1
InChIInChI=1S/C17H22FN3O2/c1-6-8-12(11(3)18)14-9-17(4,5)21-15(20-14)13(10-19-21)16(22)23-7-2/h6,8,10,14,20H,1,3,7,9H2,2,4-5H3/b12-8+
InChIKeySBGKKWKAOWTHSF-XYOKQWHBSA-N
MW319.38 g/mol
LogP3.57
Rot. Bonds5

About 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

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 (PubChem CID 142866573) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 5-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142866573
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Nameethyl 5-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=C/C=C(\C(=C)F)C1CC(C)(C)n2ncc(C(=O)OCC)c2N1
InChIInChI=1S/C17H22FN3O2/c1-6-8-12(11(3)18)14-9-17(4,5)21-15(20-14)13(10-19-21)16(22)23-7-2/h6,8,10,14,20H,1,3,7,9H2,2,4-5H3/b12-8+
InChIKeySBGKKWKAOWTHSF-XYOKQWHBSA-N
XLogP3.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

US10118930, Example 352
CID 137018395
US10118930, Example 463
CID 137018607
US10118930, Example 16
CID 137018461
US10118930, Example 358
CID 137018472
Ethyl 7-(difluoromethyl)-5-methyl-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4744971
ethyl 5-cyclopropyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo(1,5-a)pyrimidine-3-carboxylate
CID 4767637
Ethyl 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135636257
ethyl 5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136071686
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
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
5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203630
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(\C(=C)F)C1CC(C)(C)n2ncc(C(=O)OCC)c2N1.
What is the InChIKey of 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?
The InChIKey is SBGKKWKAOWTHSF-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-6-8-12(11(3)18)14-9-17(4,5)21-15(20-14)13(10-19-21)16(22)23-7-2/h6,8,10,14,20H,1,3,7,9H2,2,4-5H3/b12-8+.
What are the key properties of 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?
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 has a molecular weight of 319.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142866573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).