[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate

C25H20N4O5S — CID 2564263

IUPAC[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H20N4O5S/c1-35-22-13-12-18(14-21(22)29(32)33)25(31)34-16-24(30)26-23-15-20(17-8-4-2-5-9-17)27-28(23)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,26,30)
InChIKeyDIFYZFAOWNWQNC-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.96
Rot. Bonds8

About [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate

[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 2564263) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
PubChem CID2564263
Molecular FormulaC25H20N4O5S
Molecular Weight488.53 g/mol
Exact Mass488.12
IUPAC Name[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H20N4O5S/c1-35-22-13-12-18(14-21(22)29(32)33)25(31)34-16-24(30)26-23-15-20(17-8-4-2-5-9-17)27-28(23)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,26,30)
InChIKeyDIFYZFAOWNWQNC-UHFFFAOYSA-N
XLogP4.96
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262462
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7715938
2-O-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505614
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7362004
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678216
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795046
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361701
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2371429
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 18281474
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 16522577
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654971

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate (CID 2564263) is [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is DIFYZFAOWNWQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-35-22-13-12-18(14-21(22)29(32)33)25(31)34-16-24(30)26-23-15-20(17-8-4-2-5-9-17)27-28(23)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,26,30).
What are the key properties of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 488.53 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 2564263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).