[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C18H16N4O4 — CID 7834064

IUPAC[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)n(-c2ccccc2)n1
InChIInChI=1S/C18H16N4O4/c1-13-11-16(22(20-13)15-5-3-2-4-6-15)19-17(23)12-26-18(24)14-7-9-21(25)10-8-14/h2-11H,12H2,1H3,(H,19,23)
InChIKeyJBURJPQWQPDTBA-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.61
Rot. Bonds5

About [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7834064) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7834064
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)n(-c2ccccc2)n1
InChIInChI=1S/C18H16N4O4/c1-13-11-16(22(20-13)15-5-3-2-4-6-15)19-17(23)12-26-18(24)14-7-9-21(25)10-8-14/h2-11H,12H2,1H3,(H,19,23)
InChIKeyJBURJPQWQPDTBA-UHFFFAOYSA-N
XLogP1.61
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872728
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7694346
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 16502319
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210494
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262462
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 18208130
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 24569367
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795046
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 29426574
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 7718513
2-(3,5-difluorophenoxy)-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 53384949
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 9451889

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7834064) is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is Cc1cc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is JBURJPQWQPDTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-13-11-16(22(20-13)15-5-3-2-4-6-15)19-17(23)12-26-18(24)14-7-9-21(25)10-8-14/h2-11H,12H2,1H3,(H,19,23).
What are the key properties of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7834064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).