(2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid

C17H21F3N2O2 — CID 18466702

IUPAC(2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)c1cc(C(C)C)n(CC(F)(F)F)n1)=C\C(=O)O
InChIInChI=1S/C17H21F3N2O2/c1-11(2)15-9-14(21-22(15)10-17(18,19)20)13(4)7-5-6-12(3)8-16(23)24/h5-9,11H,10H2,1-4H3,(H,23,24)/b6-5+,12-8+,13-7+
InChIKeyGCUWSCDZXPZLLG-CKSAFXSBSA-N
MW342.36 g/mol
LogP4.56
Rot. Bonds6

About (2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid

(2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid (PubChem CID 18466702) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is (2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid
PubChem CID18466702
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name(2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)c1cc(C(C)C)n(CC(F)(F)F)n1)=C\C(=O)O
InChIInChI=1S/C17H21F3N2O2/c1-11(2)15-9-14(21-22(15)10-17(18,19)20)13(4)7-5-6-12(3)8-16(23)24/h5-9,11H,10H2,1-4H3,(H,23,24)/b6-5+,12-8+,13-7+
InChIKeyGCUWSCDZXPZLLG-CKSAFXSBSA-N
XLogP4.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid (CID 18466702) is (2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid is CC(/C=C/C=C(\C)c1cc(C(C)C)n(CC(F)(F)F)n1)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid?
The InChIKey is GCUWSCDZXPZLLG-CKSAFXSBSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-11(2)15-9-14(21-22(15)10-17(18,19)20)13(4)7-5-6-12(3)8-16(23)24/h5-9,11H,10H2,1-4H3,(H,23,24)/b6-5+,12-8+,13-7+.
What are the key properties of (2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid?
(2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid has a molecular weight of 342.36 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid is sourced from PubChem (CID 18466702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).