4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole

C17H18Cl2F3N2O4P — CID 11733432

IUPAC4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
SMILESCCOP(=O)(/C=C/c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl)OCC
InChIInChI=1S/C17H18Cl2F3N2O4P/c1-4-26-29(25,27-5-2)7-6-10-8-11(13(20)9-12(10)18)15-14(19)16(24(3)23-15)28-17(21)22/h6-9,17H,4-5H2,1-3H3/b7-6+
InChIKeyCMVZXKJQJMLXJR-VOTSOKGWSA-N
MW473.22 g/mol
LogP6.37
Rot. Bonds9

About 4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole

4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 11733432) has the molecular formula C17H18Cl2F3N2O4P and a molecular weight of 473.22 g/mol. Its IUPAC name is 4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID11733432
Molecular FormulaC17H18Cl2F3N2O4P
Molecular Weight473.22 g/mol
Exact Mass472.03
IUPAC Name4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
SMILESCCOP(=O)(/C=C/c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl)OCC
InChIInChI=1S/C17H18Cl2F3N2O4P/c1-4-26-29(25,27-5-2)7-6-10-8-11(13(20)9-12(10)18)15-14(19)16(24(3)23-15)28-17(21)22/h6-9,17H,4-5H2,1-3H3/b7-6+
InChIKeyCMVZXKJQJMLXJR-VOTSOKGWSA-N
XLogP6.37
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.22
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole (CID 11733432) is 4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole is CCOP(=O)(/C=C/c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl)OCC.
What is the InChIKey of 4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is CMVZXKJQJMLXJR-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H18Cl2F3N2O4P/c1-4-26-29(25,27-5-2)7-6-10-8-11(13(20)9-12(10)18)15-14(19)16(24(3)23-15)28-17(21)22/h6-9,17H,4-5H2,1-3H3/b7-6+.
What are the key properties of 4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole?
4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 473.22 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 11733432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).