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

C18H18ClFN2O2 — CID 146645451

IUPAC(5-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate
SMILESCn1ncc(C(=O)OC23CCC(c4cc(F)ccc42)C3(C)C)c1Cl
InChIInChI=1S/C18H18ClFN2O2/c1-17(2)13-6-7-18(17,14-5-4-10(20)8-11(13)14)24-16(23)12-9-21-22(3)15(12)19/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyVHQPMWAWDDSFDX-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.18
Rot. Bonds2

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

(5-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate (PubChem CID 146645451) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is (5-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(5-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate
PubChem CID146645451
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC Name(5-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate
SMILESCn1ncc(C(=O)OC23CCC(c4cc(F)ccc42)C3(C)C)c1Cl
InChIInChI=1S/C18H18ClFN2O2/c1-17(2)13-6-7-18(17,14-5-4-10(20)8-11(13)14)24-16(23)12-9-21-22(3)15(12)19/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyVHQPMWAWDDSFDX-UHFFFAOYSA-N
XLogP4.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-fluoro-11,11-dimethyl-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 (5-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate?
The IUPAC name of (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) is (5-fluoro-11,11-dimethyl-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 (5-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate?
The canonical SMILES for (5-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate is Cn1ncc(C(=O)OC23CCC(c4cc(F)ccc42)C3(C)C)c1Cl.
What is the InChIKey of (5-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate?
The InChIKey is VHQPMWAWDDSFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c1-17(2)13-6-7-18(17,14-5-4-10(20)8-11(13)14)24-16(23)12-9-21-22(3)15(12)19/h4-5,8-9,13H,6-7H2,1-3H3.
What are the key properties of (5-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate?
(5-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate has a molecular weight of 348.81 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 146645451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).