(4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

C20H22F2N2O3 — CID 146645440

IUPAC(4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCOc1ccc2c(c1)C1(OC(=O)c3cn(C)nc3C(F)F)CCC2C1(C)C
InChIInChI=1S/C20H22F2N2O3/c1-19(2)14-7-8-20(19,15-9-11(26-4)5-6-12(14)15)27-18(25)13-10-24(3)23-16(13)17(21)22/h5-6,9-10,14,17H,7-8H2,1-4H3
InChIKeyIUWLJOQKGLQPDV-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.34
Rot. Bonds4

About (4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

(4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 146645440) has the molecular formula C20H22F2N2O3 and a molecular weight of 376.40 g/mol. Its IUPAC name is (4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID146645440
Molecular FormulaC20H22F2N2O3
Molecular Weight376.40 g/mol
Exact Mass376.16
IUPAC Name(4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCOc1ccc2c(c1)C1(OC(=O)c3cn(C)nc3C(F)F)CCC2C1(C)C
InChIInChI=1S/C20H22F2N2O3/c1-19(2)14-7-8-20(19,15-9-11(26-4)5-6-12(14)15)27-18(25)13-10-24(3)23-16(13)17(21)22/h5-6,9-10,14,17H,7-8H2,1-4H3
InChIKeyIUWLJOQKGLQPDV-UHFFFAOYSA-N
XLogP4.34
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of (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) is (4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for (4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is COc1ccc2c(c1)C1(OC(=O)c3cn(C)nc3C(F)F)CCC2C1(C)C.
What is the InChIKey of (4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is IUWLJOQKGLQPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O3/c1-19(2)14-7-8-20(19,15-9-11(26-4)5-6-12(14)15)27-18(25)13-10-24(3)23-16(13)17(21)22/h5-6,9-10,14,17H,7-8H2,1-4H3.
What are the key properties of (4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
(4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 376.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 146645440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).