(E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium

C23H24FN5O8S — CID 24882622

IUPAC(E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium
SMILESCC(=O)OCO/N=[N+](/[O-])N(C)CCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C23H24FN5O8S/c1-16(30)36-15-37-26-29(32)27(2)12-13-35-23(31)21-14-22(17-4-6-18(24)7-5-17)28(25-21)19-8-10-20(11-9-19)38(3,33)34/h4-11,14H,12-13,15H2,1-3H3/b29-26+
InChIKeyVWWIWFXHEIMOIN-PBBVDAKRSA-N
MW549.54 g/mol
LogP2.50
Rot. Bonds11

About (E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium

(E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium (PubChem CID 24882622) has the molecular formula C23H24FN5O8S and a molecular weight of 549.54 g/mol. Its IUPAC name is (E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium.

Molecular Properties

Compound Name(E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium
PubChem CID24882622
Molecular FormulaC23H24FN5O8S
Molecular Weight549.54 g/mol
Exact Mass549.13
IUPAC Name(E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium
SMILESCC(=O)OCO/N=[N+](/[O-])N(C)CCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C23H24FN5O8S/c1-16(30)36-15-37-26-29(32)27(2)12-13-35-23(31)21-14-22(17-4-6-18(24)7-5-17)28(25-21)19-8-10-20(11-9-19)38(3,33)34/h4-11,14H,12-13,15H2,1-3H3/b29-26+
InChIKeyVWWIWFXHEIMOIN-PBBVDAKRSA-N
XLogP2.50
TPSA155.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.54
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(1,3-benzodioxol-5-yl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 139617799
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 10810302
1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 10523251
ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate
CID 10548663
ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate
CID 19886165
5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
CID 10735976
5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
CID 54568096
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681
[(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate
CID 135430768
ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 70268180
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534

Frequently Asked Questions

What is the IUPAC name of (E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium?
The IUPAC name of (E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium (CID 24882622) is (E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium.
What is the SMILES notation for (E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium?
The canonical SMILES for (E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium is CC(=O)OCO/N=[N+](/[O-])N(C)CCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of (E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium?
The InChIKey is VWWIWFXHEIMOIN-PBBVDAKRSA-N. The full InChI is InChI=1S/C23H24FN5O8S/c1-16(30)36-15-37-26-29(32)27(2)12-13-35-23(31)21-14-22(17-4-6-18(24)7-5-17)28(25-21)19-8-10-20(11-9-19)38(3,33)34/h4-11,14H,12-13,15H2,1-3H3/b29-26+.
What are the key properties of (E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium?
(E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium has a molecular weight of 549.54 g/mol, XLogP of 2.50, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-acetyloxymethoxyimino-[2-[5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonyl]oxyethyl-methylamino]-oxidoazanium is sourced from PubChem (CID 24882622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).