(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C19H19F3N2O2 — CID 166930844

IUPAC(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC23CCC(c4ccccc42)C3(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C19H19F3N2O2/c1-17(2)13-8-9-18(17,14-7-5-4-6-11(13)14)26-16(25)12-10-24(3)23-15(12)19(20,21)22/h4-7,10,13H,8-9H2,1-3H3
InChIKeyRNOUGERPEAGPTI-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-3-(trifluoromethyl)pyrazole-4-carboxylate

(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 166930844) 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-3-(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-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID166930844
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-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC23CCC(c4ccccc42)C3(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C19H19F3N2O2/c1-17(2)13-8-9-18(17,14-7-5-4-6-11(13)14)26-16(25)12-10-24(3)23-15(12)19(20,21)22/h4-7,10,13H,8-9H2,1-3H3
InChIKeyRNOUGERPEAGPTI-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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Related Compounds

ethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 58230774
ethyl 1-[[(2S)-2-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 58230809
3-(difluoromethyl)-N-(1-hydroxy-11-methyl-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-1-methylpyrazole-4-carboxamide
CID 90830861
(4-Methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 146645440
(4-Fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate
CID 146645441
3-(2,2-Dimethyl-1,3-dihydroinden-1-yl)propyl 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146645442
[(1R)-11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 5-chloro-1-methylpyrazole-4-carboxylate
CID 146645444
[11,11-Dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 146645445
(11,11-Dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 146645446
(4-Fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 146645448
(11-Propyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 146645449
(5-Fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate
CID 146645451

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-3-(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-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 166930844) is (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-3-(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-3-(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-3-(trifluoromethyl)pyrazole-4-carboxylate is Cn1cc(C(=O)OC23CCC(c4ccccc42)C3(C)C)c(C(F)(F)F)n1.
What is the InChIKey of (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is RNOUGERPEAGPTI-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)12-10-24(3)23-15(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-3-(trifluoromethyl)pyrazole-4-carboxylate?
(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 1-methyl-3-(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-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 166930844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).