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

C22H16N4O5S — CID 2437415

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O5S/c27-21(23-15-6-4-9-17(12-15)26(29)30)14-31-22(28)19-13-18(20-10-5-11-32-20)24-25(19)16-7-2-1-3-8-16/h1-13H,14H2,(H,23,27)
InChIKeyVLDPPNRSAGPASZ-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.30
Rot. Bonds7

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

[2-(3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 2437415) has the molecular formula C22H16N4O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID2437415
Molecular FormulaC22H16N4O5S
Molecular Weight448.46 g/mol
Exact Mass448.08
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O5S/c27-21(23-15-6-4-9-17(12-15)26(29)30)14-31-22(28)19-13-18(20-10-5-11-32-20)24-25(19)16-7-2-1-3-8-16/h1-13H,14H2,(H,23,27)
InChIKeyVLDPPNRSAGPASZ-UHFFFAOYSA-N
XLogP4.30
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.30
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-(3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 2437415) is [2-(3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is VLDPPNRSAGPASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5S/c27-21(23-15-6-4-9-17(12-15)26(29)30)14-31-22(28)19-13-18(20-10-5-11-32-20)24-25(19)16-7-2-1-3-8-16/h1-13H,14H2,(H,23,27).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 448.46 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 2437415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).