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

C18H18Cl2N2O2 — CID 166930707

IUPAC(4-chloro-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(c4ccc(Cl)cc42)C3(C)C)c1Cl
InChIInChI=1S/C18H18Cl2N2O2/c1-17(2)13-6-7-18(17,14-8-10(19)4-5-11(13)14)24-16(23)12-9-21-22(3)15(12)20/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyJUXIRSDJBJTGCD-UHFFFAOYSA-N
MW365.26 g/mol
LogP4.70
Rot. Bonds2

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

(4-chloro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate (PubChem CID 166930707) has the molecular formula C18H18Cl2N2O2 and a molecular weight of 365.26 g/mol. Its IUPAC name is (4-chloro-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(4-chloro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate
PubChem CID166930707
Molecular FormulaC18H18Cl2N2O2
Molecular Weight365.26 g/mol
Exact Mass364.07
IUPAC Name(4-chloro-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(c4ccc(Cl)cc42)C3(C)C)c1Cl
InChIInChI=1S/C18H18Cl2N2O2/c1-17(2)13-6-7-18(17,14-8-10(19)4-5-11(13)14)24-16(23)12-9-21-22(3)15(12)20/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyJUXIRSDJBJTGCD-UHFFFAOYSA-N
XLogP4.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-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 (4-chloro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate (CID 166930707) is (4-chloro-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 (4-chloro-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 (4-chloro-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(c4ccc(Cl)cc42)C3(C)C)c1Cl.
What is the InChIKey of (4-chloro-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 JUXIRSDJBJTGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2/c1-17(2)13-6-7-18(17,14-8-10(19)4-5-11(13)14)24-16(23)12-9-21-22(3)15(12)20/h4-5,8-9,13H,6-7H2,1-3H3.
What are the key properties of (4-chloro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 5-chloro-1-methylpyrazole-4-carboxylate?
(4-chloro-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 365.26 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-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 166930707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).