methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate

C19H14Cl3N3O3 — CID 6051946

IUPACmethyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N\OCc1c(Cl)cccc1Cl
InChIInChI=1S/C19H14Cl3N3O3/c1-27-19(26)17-13(18(22)25(24-17)12-6-3-2-4-7-12)10-23-28-11-14-15(20)8-5-9-16(14)21/h2-10H,11H2,1H3/b23-10-
InChIKeyOSUZGKQOCFHSAM-RMORIDSASA-N
MW438.70 g/mol
LogP5.17
Rot. Bonds6

About methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate

methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 6051946) has the molecular formula C19H14Cl3N3O3 and a molecular weight of 438.70 g/mol. Its IUPAC name is methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate
PubChem CID6051946
Molecular FormulaC19H14Cl3N3O3
Molecular Weight438.70 g/mol
Exact Mass437.01
IUPAC Namemethyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N\OCc1c(Cl)cccc1Cl
InChIInChI=1S/C19H14Cl3N3O3/c1-27-19(26)17-13(18(22)25(24-17)12-6-3-2-4-7-12)10-23-28-11-14-15(20)8-5-9-16(14)21/h2-10H,11H2,1H3/b23-10-
InChIKeyOSUZGKQOCFHSAM-RMORIDSASA-N
XLogP5.17
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate (CID 6051946) is methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N\OCc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is OSUZGKQOCFHSAM-RMORIDSASA-N. The full InChI is InChI=1S/C19H14Cl3N3O3/c1-27-19(26)17-13(18(22)25(24-17)12-6-3-2-4-7-12)10-23-28-11-14-15(20)8-5-9-16(14)21/h2-10H,11H2,1H3/b23-10-.
What are the key properties of methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate?
methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 438.70 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[(Z)-(2,6-dichlorophenyl)methoxyiminomethyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 6051946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).