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

C17H20F3N3O2 — CID 137203710

IUPAC5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC=C/C=C(\C=C/CCC)C1CC(C(F)(F)F)n2ncc(C(=O)O)c2N1
InChIInChI=1S/C17H20F3N3O2/c1-3-5-6-8-11(7-4-2)13-9-14(17(18,19)20)23-15(22-13)12(10-21-23)16(24)25/h4,6-8,10,13-14,22H,2-3,5,9H2,1H3,(H,24,25)/b8-6-,11-7+
InChIKeyHBXRVOOGXIXZCZ-FAWHLJIPSA-N
MW355.36 g/mol
LogP4.34
Rot. Bonds6

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

5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 137203710) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID137203710
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC=C/C=C(\C=C/CCC)C1CC(C(F)(F)F)n2ncc(C(=O)O)c2N1
InChIInChI=1S/C17H20F3N3O2/c1-3-5-6-8-11(7-4-2)13-9-14(17(18,19)20)23-15(22-13)12(10-21-23)16(24)25/h4,6-8,10,13-14,22H,2-3,5,9H2,1H3,(H,24,25)/b8-6-,11-7+
InChIKeyHBXRVOOGXIXZCZ-FAWHLJIPSA-N
XLogP4.34
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 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) is 5-[(3E,5Z)-nona-1,3,5-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,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C=C/C=C(\C=C/CCC)C1CC(C(F)(F)F)n2ncc(C(=O)O)c2N1.
What is the InChIKey of 5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is HBXRVOOGXIXZCZ-FAWHLJIPSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-3-5-6-8-11(7-4-2)13-9-14(17(18,19)20)23-15(22-13)12(10-21-23)16(24)25/h4,6-8,10,13-14,22H,2-3,5,9H2,1H3,(H,24,25)/b8-6-,11-7+.
What are the key properties of 5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 355.36 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 137203710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).