[1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane

C17H20BrCl2F2N2OP — CID 59933051

About [1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane

[1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane (PubChem CID 59933051) has the molecular formula C17H20BrCl2F2N2OP and a molecular weight of 488.14 g/mol. Its IUPAC name is [1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane
• PubChem CID: 59933051
• Molecular Formula: C17H20BrCl2F2N2OP
• Molecular Weight: 488.14 g/mol
• Exact Mass: 485.98
• IUPAC Name: [1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane
• SMILES: C=P(C)(C)C(Br)Cc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(C)cc1Cl
• InChI: InChI=1S/C17H20BrCl2F2N2OP/c1-9-6-12(19)10(8-13(18)26(3,4)5)7-11(9)15-14(20)16(24(2)23-15)25-17(21)22/h6-7,13,17H,3,8H2,1-2,4-5H3
• InChIKey: QJNDAKAJNVHIHT-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.14
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane?

The IUPAC name of [1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane (CID 59933051) is [1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane.

What is the SMILES notation for [1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane?

The canonical SMILES for [1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane is C=P(C)(C)C(Br)Cc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(C)cc1Cl.

What is the InChIKey of [1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane?

The InChIKey is QJNDAKAJNVHIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrCl2F2N2OP/c1-9-6-12(19)10(8-13(18)26(3,4)5)7-11(9)15-14(20)16(24(2)23-15)25-17(21)22/h6-7,13,17H,3,8H2,1-2,4-5H3.

What are the key properties of [1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane?

[1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane has a molecular weight of 488.14 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane is sourced from PubChem (CID 59933051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).