[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C23H18N4O5S — CID 2449636

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H18N4O5S/c1-15-9-10-16(12-19(15)27(30)31)24-22(28)14-32-23(29)20-13-18(21-8-5-11-33-21)25-26(20)17-6-3-2-4-7-17/h2-13H,14H2,1H3,(H,24,28)
InChIKeyCUKBTMZGDDCAOA-UHFFFAOYSA-N
MW462.49 g/mol
LogP4.61
Rot. Bonds7

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 2449636) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID2449636
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H18N4O5S/c1-15-9-10-16(12-19(15)27(30)31)24-22(28)14-32-23(29)20-13-18(21-8-5-11-33-21)25-26(20)17-6-3-2-4-7-17/h2-13H,14H2,1H3,(H,24,28)
InChIKeyCUKBTMZGDDCAOA-UHFFFAOYSA-N
XLogP4.61
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 2449636) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is CUKBTMZGDDCAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S/c1-15-9-10-16(12-19(15)27(30)31)24-22(28)14-32-23(29)20-13-18(21-8-5-11-33-21)25-26(20)17-6-3-2-4-7-17/h2-13H,14H2,1H3,(H,24,28).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 462.49 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 2449636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).