[(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

C19H18ClF3N2O2 — CID 146645444

IUPAC[(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
SMILESCn1ncc(C(=O)O[C@@]23CCC(c4ccc(C(F)(F)F)cc42)C3(C)C)c1Cl
InChIInChI=1S/C19H18ClF3N2O2/c1-17(2)13-6-7-18(17,27-16(26)12-9-24-25(3)15(12)20)14-8-10(19(21,22)23)4-5-11(13)14/h4-5,8-9,13H,6-7H2,1-3H3/t13?,18-/m0/s1
InChIKeyRPGQCTNSXVODSS-UWBLVGDVSA-N
MW398.81 g/mol
LogP5.06
Rot. Bonds2

About [(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

[(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 (PubChem CID 146645444) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146645444
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC Name[(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
SMILESCn1ncc(C(=O)O[C@@]23CCC(c4ccc(C(F)(F)F)cc42)C3(C)C)c1Cl
InChIInChI=1S/C19H18ClF3N2O2/c1-17(2)13-6-7-18(17,27-16(26)12-9-24-25(3)15(12)20)14-8-10(19(21,22)23)4-5-11(13)14/h4-5,8-9,13H,6-7H2,1-3H3/t13?,18-/m0/s1
InChIKeyRPGQCTNSXVODSS-UWBLVGDVSA-N
XLogP5.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.81
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1ncc(C(=O)O[C@@]23CCC(c4ccc(C(F)(F)F)cc42)C3(C)C)c1Cl.
What is the InChIKey of [(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?
The InChIKey is RPGQCTNSXVODSS-UWBLVGDVSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c1-17(2)13-6-7-18(17,27-16(26)12-9-24-25(3)15(12)20)14-8-10(19(21,22)23)4-5-11(13)14/h4-5,8-9,13H,6-7H2,1-3H3/t13?,18-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 398.81 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146645444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).