5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide

C20H18BrCl2F2N5O2 — CID 129283668

About 5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide

5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide (PubChem CID 129283668) has the molecular formula C20H18BrCl2F2N5O2 and a molecular weight of 549.20 g/mol. Its IUPAC name is 5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide.

Molecular Properties

• Compound Name: 5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
• PubChem CID: 129283668
• Molecular Formula: C20H18BrCl2F2N5O2
• Molecular Weight: 549.20 g/mol
• Exact Mass: 547.00
• IUPAC Name: 5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide
• SMILES: Cc1c(OC(F)(F)C(Cl)Br)nn(C)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1
• InChI: InChI=1S/C20H18BrCl2F2N5O2/c1-10-17(32-20(24,25)19(21)23)28-29(2)18(10)30-9-12(8-26-30)11-3-6-15(22)14(7-11)16(31)27-13-4-5-13/h3,6-9,13,19H,4-5H2,1-2H3,(H,27,31)
• InChIKey: WTQDVQMCJKGGLP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.20
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide?

The IUPAC name of 5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide (CID 129283668) is 5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide.

What is the SMILES notation for 5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide?

The canonical SMILES for 5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide is Cc1c(OC(F)(F)C(Cl)Br)nn(C)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)cn1.

What is the InChIKey of 5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide?

The InChIKey is WTQDVQMCJKGGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrCl2F2N5O2/c1-10-17(32-20(24,25)19(21)23)28-29(2)18(10)30-9-12(8-26-30)11-3-6-15(22)14(7-11)16(31)27-13-4-5-13/h3,6-9,13,19H,4-5H2,1-2H3,(H,27,31).

What are the key properties of 5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide?

5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide has a molecular weight of 549.20 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-(2-bromo-2-chloro-1,1-difluoroethoxy)-1,4-dimethylpyrazol-5-yl]pyrazol-4-yl]-2-chloro-N-cyclopropylbenzamide is sourced from PubChem (CID 129283668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).