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

C17H19ClF3N3O2 — CID 137203741

IUPACethyl 5-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=C/C(Cl)=C\C(=C/C)C1CC(C(F)(F)F)n2ncc(C(=O)OCC)c2N1
InChIInChI=1S/C17H19ClF3N3O2/c1-4-10(7-11(18)5-2)13-8-14(17(19,20)21)24-15(23-13)12(9-22-24)16(25)26-6-3/h4-5,7,9,13-14,23H,2,6,8H2,1,3H3/b10-4+,11-7+
InChIKeyMWJSUTPWKWEPHG-ATTFBSEUSA-N
MW389.81 g/mol
LogP4.60
Rot. Bonds5

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

ethyl 5-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137203741) has the molecular formula C17H19ClF3N3O2 and a molecular weight of 389.81 g/mol. Its IUPAC name is ethyl 5-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137203741
Molecular FormulaC17H19ClF3N3O2
Molecular Weight389.81 g/mol
Exact Mass389.11
IUPAC Nameethyl 5-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=C/C(Cl)=C\C(=C/C)C1CC(C(F)(F)F)n2ncc(C(=O)OCC)c2N1
InChIInChI=1S/C17H19ClF3N3O2/c1-4-10(7-11(18)5-2)13-8-14(17(19,20)21)24-15(23-13)12(9-22-24)16(25)26-6-3/h4-5,7,9,13-14,23H,2,6,8H2,1,3H3/b10-4+,11-7+
InChIKeyMWJSUTPWKWEPHG-ATTFBSEUSA-N
XLogP4.60
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

US10118930, Example 463
CID 137018607
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-cyclopropyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo(1,5-a)pyrimidine-3-carboxylate
CID 135645611
2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride
CID 137026222
5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203630
5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203710
5-(4-Methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203711
5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203712
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
3,3,3-trifluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydrochloride
CID 137251751

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137203741) is ethyl 5-[(2E,4E)-5-chlorohepta-2,4,6-trien-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-chlorohepta-2,4,6-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is C=C/C(Cl)=C\C(=C/C)C1CC(C(F)(F)F)n2ncc(C(=O)OCC)c2N1.
What is the InChIKey of ethyl 5-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MWJSUTPWKWEPHG-ATTFBSEUSA-N. The full InChI is InChI=1S/C17H19ClF3N3O2/c1-4-10(7-11(18)5-2)13-8-14(17(19,20)21)24-15(23-13)12(9-22-24)16(25)26-6-3/h4-5,7,9,13-14,23H,2,6,8H2,1,3H3/b10-4+,11-7+.
What are the key properties of ethyl 5-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 389.81 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2E,4E)-5-chlorohepta-2,4,6-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137203741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).