methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate

C26H22FN3O3S — CID 2765623

IUPACmethyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=NOCc2ccc(F)cc2)c(-c2ccccc2)nn1C
InChIInChI=1S/C26H22FN3O3S/c1-30-25(34-23-11-7-6-10-21(23)26(31)32-2)22(24(29-30)19-8-4-3-5-9-19)16-28-33-17-18-12-14-20(27)15-13-18/h3-16H,17H2,1-2H3
InChIKeyRCNYUJLOABUKPI-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.71
Rot. Bonds8

About methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate

methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate (PubChem CID 2765623) has the molecular formula C26H22FN3O3S and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate
PubChem CID2765623
Molecular FormulaC26H22FN3O3S
Molecular Weight475.55 g/mol
Exact Mass475.14
IUPAC Namemethyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=NOCc2ccc(F)cc2)c(-c2ccccc2)nn1C
InChIInChI=1S/C26H22FN3O3S/c1-30-25(34-23-11-7-6-10-21(23)26(31)32-2)22(24(29-30)19-8-4-3-5-9-19)16-28-33-17-18-12-14-20(27)15-13-18/h3-16H,17H2,1-2H3
InChIKeyRCNYUJLOABUKPI-UHFFFAOYSA-N
XLogP5.71
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate (CID 2765623) is methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1c(C=NOCc2ccc(F)cc2)c(-c2ccccc2)nn1C.
What is the InChIKey of methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate?
The InChIKey is RCNYUJLOABUKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3S/c1-30-25(34-23-11-7-6-10-21(23)26(31)32-2)22(24(29-30)19-8-4-3-5-9-19)16-28-33-17-18-12-14-20(27)15-13-18/h3-16H,17H2,1-2H3.
What are the key properties of methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate?
methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate has a molecular weight of 475.55 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate is sourced from PubChem (CID 2765623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).