(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

C19H20F2N2O2 — CID 146645446

IUPAC(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC23CCC(c4ccccc42)C3(C)C)c(C(F)F)n1
InChIInChI=1S/C19H20F2N2O2/c1-18(2)13-8-9-19(18,14-7-5-4-6-11(13)14)25-17(24)12-10-23(3)22-15(12)16(20)21/h4-7,10,13,16H,8-9H2,1-3H3
InChIKeyPQBKXDQLALICQW-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.33
Rot. Bonds3

About (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 146645446) has the molecular formula C19H20F2N2O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID146645446
Molecular FormulaC19H20F2N2O2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC23CCC(c4ccccc42)C3(C)C)c(C(F)F)n1
InChIInChI=1S/C19H20F2N2O2/c1-18(2)13-8-9-19(18,14-7-5-4-6-11(13)14)25-17(24)12-10-23(3)22-15(12)16(20)21/h4-7,10,13,16H,8-9H2,1-3H3
InChIKeyPQBKXDQLALICQW-UHFFFAOYSA-N
XLogP4.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.33
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) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 146645446) is (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OC23CCC(c4ccccc42)C3(C)C)c(C(F)F)n1.
What is the InChIKey of (11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is PQBKXDQLALICQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O2/c1-18(2)13-8-9-19(18,14-7-5-4-6-11(13)14)25-17(24)12-10-23(3)22-15(12)16(20)21/h4-7,10,13,16H,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) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
(11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 4.33, 3 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) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 146645446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).