(Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium

C25H26F3N5O8S — CID 45484363

IUPAC(Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium
SMILESCC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H26F3N5O8S/c1-17(34)40-16-41-30-33(36)31(2)12-13-39-24(35)14-18-4-6-19(7-5-18)22-15-23(25(26,27)28)29-32(22)20-8-10-21(11-9-20)42(3,37)38/h4-11,15H,12-14,16H2,1-3H3/b33-30-
InChIKeyQFWNQPFHNWFHDA-MEIHLTSWSA-N
MW613.57 g/mol
LogP3.31
Rot. Bonds12

About (Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium

(Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium (PubChem CID 45484363) has the molecular formula C25H26F3N5O8S and a molecular weight of 613.57 g/mol. Its IUPAC name is (Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium.

Molecular Properties

Compound Name(Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium
PubChem CID45484363
Molecular FormulaC25H26F3N5O8S
Molecular Weight613.57 g/mol
Exact Mass613.15
IUPAC Name(Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium
SMILESCC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H26F3N5O8S/c1-17(34)40-16-41-30-33(36)31(2)12-13-39-24(35)14-18-4-6-19(7-5-18)22-15-23(25(26,27)28)29-32(22)20-8-10-21(11-9-20)42(3,37)38/h4-11,15H,12-14,16H2,1-3H3/b33-30-
InChIKeyQFWNQPFHNWFHDA-MEIHLTSWSA-N
XLogP3.31
TPSA155.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.57
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of (Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium?
The IUPAC name of (Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium (CID 45484363) is (Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium.
What is the SMILES notation for (Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium?
The canonical SMILES for (Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium is CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium?
The InChIKey is QFWNQPFHNWFHDA-MEIHLTSWSA-N. The full InChI is InChI=1S/C25H26F3N5O8S/c1-17(34)40-16-41-30-33(36)31(2)12-13-39-24(35)14-18-4-6-19(7-5-18)22-15-23(25(26,27)28)29-32(22)20-8-10-21(11-9-20)42(3,37)38/h4-11,15H,12-14,16H2,1-3H3/b33-30-.
What are the key properties of (Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium?
(Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium has a molecular weight of 613.57 g/mol, XLogP of 3.31, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-acetyloxymethoxyimino-[methyl-[2-[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxyethyl]amino]-oxidoazanium is sourced from PubChem (CID 45484363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).