5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C18H22F3N3O2 — CID 137203712

IUPAC5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC=C/C=C(\C/C=C\CCC)C1CC(C(F)(F)F)n2ncc(C(=O)O)c2N1
InChIInChI=1S/C18H22F3N3O2/c1-3-5-6-7-9-12(8-4-2)14-10-15(18(19,20)21)24-16(23-14)13(11-22-24)17(25)26/h4,6-8,11,14-15,23H,2-3,5,9-10H2,1H3,(H,25,26)/b7-6-,12-8+
InChIKeyLTVJVRYBJKUXFL-UGLNBITBSA-N
MW369.39 g/mol
LogP4.73
Rot. Bonds7

About 5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 137203712) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID137203712
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC=C/C=C(\C/C=C\CCC)C1CC(C(F)(F)F)n2ncc(C(=O)O)c2N1
InChIInChI=1S/C18H22F3N3O2/c1-3-5-6-7-9-12(8-4-2)14-10-15(18(19,20)21)24-16(23-14)13(11-22-24)17(25)26/h4,6-8,11,14-15,23H,2-3,5,9-10H2,1H3,(H,25,26)/b7-6-,12-8+
InChIKeyLTVJVRYBJKUXFL-UGLNBITBSA-N
XLogP4.73
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 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) is 5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C=C/C=C(\C/C=C\CCC)C1CC(C(F)(F)F)n2ncc(C(=O)O)c2N1.
What is the InChIKey of 5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is LTVJVRYBJKUXFL-UGLNBITBSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-3-5-6-7-9-12(8-4-2)14-10-15(18(19,20)21)24-16(23-14)13(11-22-24)17(25)26/h4,6-8,11,14-15,23H,2-3,5,9-10H2,1H3,(H,25,26)/b7-6-,12-8+.
What are the key properties of 5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 369.39 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 137203712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).