(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate

C19H19F3N2O2 — CID 146646197

IUPAC(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1ncc(C(=O)OC23CCC(c4ccccc42)C3(C)C)c1C(F)(F)F
InChIInChI=1S/C19H19F3N2O2/c1-17(2)13-8-9-18(17,14-7-5-4-6-11(13)14)26-16(25)12-10-23-24(3)15(12)19(20,21)22/h4-7,10,13H,8-9H2,1-3H3
InChIKeySJNMVYXKOHLQOL-UHFFFAOYSA-N
MW364.37 g/mol
LogP4.41
Rot. Bonds2

About (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate

(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 146646197) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID146646197
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1ncc(C(=O)OC23CCC(c4ccccc42)C3(C)C)c1C(F)(F)F
InChIInChI=1S/C19H19F3N2O2/c1-17(2)13-8-9-18(17,14-7-5-4-6-11(13)14)26-16(25)12-10-23-24(3)15(12)19(20,21)22/h4-7,10,13H,8-9H2,1-3H3
InChIKeySJNMVYXKOHLQOL-UHFFFAOYSA-N
XLogP4.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 146646197) is (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate is Cn1ncc(C(=O)OC23CCC(c4ccccc42)C3(C)C)c1C(F)(F)F.
What is the InChIKey of (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is SJNMVYXKOHLQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c1-17(2)13-8-9-18(17,14-7-5-4-6-11(13)14)26-16(25)12-10-23-24(3)15(12)19(20,21)22/h4-7,10,13H,8-9H2,1-3H3.
What are the key properties of (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 364.37 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 146646197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).