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

C19H19ClF2N2O2 — CID 146645452

IUPAC(4-chloro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC23CCC(c4ccc(Cl)cc42)C3(C)C)c(C(F)F)n1
InChIInChI=1S/C19H19ClF2N2O2/c1-18(2)13-6-7-19(18,14-8-10(20)4-5-11(13)14)26-17(25)12-9-24(3)23-15(12)16(21)22/h4-5,8-9,13,16H,6-7H2,1-3H3
InChIKeyNGWXKPIFOHANQL-UHFFFAOYSA-N
MW380.82 g/mol
LogP4.98
Rot. Bonds3

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

(4-chloro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 146645452) has the molecular formula C19H19ClF2N2O2 and a molecular weight of 380.82 g/mol. Its IUPAC name is (4-chloro-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-chloro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID146645452
Molecular FormulaC19H19ClF2N2O2
Molecular Weight380.82 g/mol
Exact Mass380.11
IUPAC Name(4-chloro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC23CCC(c4ccc(Cl)cc42)C3(C)C)c(C(F)F)n1
InChIInChI=1S/C19H19ClF2N2O2/c1-18(2)13-6-7-19(18,14-8-10(20)4-5-11(13)14)26-17(25)12-9-24(3)23-15(12)16(21)22/h4-5,8-9,13,16H,6-7H2,1-3H3
InChIKeyNGWXKPIFOHANQL-UHFFFAOYSA-N
XLogP4.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.82
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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) 3-(difluoromethyl)-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) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 146645452) is (4-chloro-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-chloro-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-chloro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OC23CCC(c4ccc(Cl)cc42)C3(C)C)c(C(F)F)n1.
What is the InChIKey of (4-chloro-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 NGWXKPIFOHANQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O2/c1-18(2)13-6-7-19(18,14-8-10(20)4-5-11(13)14)26-17(25)12-9-24(3)23-15(12)16(21)22/h4-5,8-9,13,16H,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) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
(4-chloro-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 380.82 g/mol, XLogP of 4.98, 3 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) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 146645452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).