4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid

C25H23N3O3S — CID 2121571

IUPAC4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C25H23N3O3S/c29-23(13-14-24(30)31)27(16-19-8-3-1-4-9-19)17-20-18-28(21-10-5-2-6-11-21)26-25(20)22-12-7-15-32-22/h1-12,15,18H,13-14,16-17H2,(H,30,31)
InChIKeyCAJZLKKHVFKGMV-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.99
Rot. Bonds9

About 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid

4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid (PubChem CID 2121571) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid
PubChem CID2121571
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C25H23N3O3S/c29-23(13-14-24(30)31)27(16-19-8-3-1-4-9-19)17-20-18-28(21-10-5-2-6-11-21)26-25(20)22-12-7-15-32-22/h1-12,15,18H,13-14,16-17H2,(H,30,31)
InChIKeyCAJZLKKHVFKGMV-UHFFFAOYSA-N
XLogP4.99
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

((5Z)-4-Oxo-5-{[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-YL]methylene}-2-thioxo-1,3-thiazolidin-3-YL)acetic acid
CID 5933485
3-(1-Phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)acrylic acid
CID 876549
3-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1905127
4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2135098
4-{5-[3-(4-Methylphenyl)-1-phenylpyrazol-4-yl]-3-(2-thienyl)(2-pyrazolinyl)}-4-oxobutanoic acid
CID 3749369
Antiviral Agent
CID 5222231
6-[(5E)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 1632447
5-[3-[3-(4-Methylphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2914924
(Z)-6-(4-oxo-5-((1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-3-yl)hexanoic acid
CID 1632449
4-[[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
CID 2121575
N-benzyl-N-(2-hydroxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2336056
4-[3-(1,3-Diphenyl-4-pyrazolyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3365775

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid (CID 2121571) is 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is CAJZLKKHVFKGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c29-23(13-14-24(30)31)27(16-19-8-3-1-4-9-19)17-20-18-28(21-10-5-2-6-11-21)26-25(20)22-12-7-15-32-22/h1-12,15,18H,13-14,16-17H2,(H,30,31).
What are the key properties of 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid?
4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 445.54 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 2121571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).