[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C25H21N3O4S — CID 4781966

IUPAC[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C25H21N3O4S/c29-21(22-12-7-15-33-22)13-14-25(31)32-17-24(30)26-23-16-20(18-8-3-1-4-9-18)27-28(23)19-10-5-2-6-11-19/h1-12,15-16H,13-14,17H2,(H,26,30)
InChIKeyUJMWYYFULNFCBF-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.75
Rot. Bonds9

About [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 4781966) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID4781966
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C25H21N3O4S/c29-21(22-12-7-15-33-22)13-14-25(31)32-17-24(30)26-23-16-20(18-8-3-1-4-9-18)27-28(23)19-10-5-2-6-11-19/h1-12,15-16H,13-14,17H2,(H,26,30)
InChIKeyUJMWYYFULNFCBF-UHFFFAOYSA-N
XLogP4.75
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate with MolForge

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Related Compounds

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800048
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 33358668
2-O-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505614
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 30404395
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 55374030
(2-oxo-2-thiophen-2-ylethyl) 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate
CID 3995230
[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
N-(1,3-diphenylpyrazol-5-yl)-4-methylpentanamide
CID 46087809
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4844074
N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide
CID 1060886

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 4781966) is [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(COC(=O)CCC(=O)c1cccs1)Nc1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is UJMWYYFULNFCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-21(22-12-7-15-33-22)13-14-25(31)32-17-24(30)26-23-16-20(18-8-3-1-4-9-18)27-28(23)19-10-5-2-6-11-19/h1-12,15-16H,13-14,17H2,(H,26,30).
What are the key properties of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 459.53 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 4781966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).