3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid

C21H23ClN4O5S — CID 153394237

IUPAC3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid
SMILESCC(C)(C)C(=O)n1nc(-c2cccn(CCC(=O)O)c2=O)cc1NCC1=CC=C(Cl)S1=O
InChIInChI=1S/C21H23ClN4O5S/c1-21(2,3)20(30)26-17(23-12-13-6-7-16(22)32(13)31)11-15(24-26)14-5-4-9-25(19(14)29)10-8-18(27)28/h4-7,9,11,23H,8,10,12H2,1-3H3,(H,27,28)
InChIKeyOLMSQJYRXBKWSQ-UHFFFAOYSA-N
MW478.96 g/mol
LogP3.01
Rot. Bonds7

About 3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid

3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid (PubChem CID 153394237) has the molecular formula C21H23ClN4O5S and a molecular weight of 478.96 g/mol. Its IUPAC name is 3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid
PubChem CID153394237
Molecular FormulaC21H23ClN4O5S
Molecular Weight478.96 g/mol
Exact Mass478.11
IUPAC Name3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid
SMILESCC(C)(C)C(=O)n1nc(-c2cccn(CCC(=O)O)c2=O)cc1NCC1=CC=C(Cl)S1=O
InChIInChI=1S/C21H23ClN4O5S/c1-21(2,3)20(30)26-17(23-12-13-6-7-16(22)32(13)31)11-15(24-26)14-5-4-9-25(19(14)29)10-8-18(27)28/h4-7,9,11,23H,8,10,12H2,1-3H3,(H,27,28)
InChIKeyOLMSQJYRXBKWSQ-UHFFFAOYSA-N
XLogP3.01
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid?
The IUPAC name of 3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid (CID 153394237) is 3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid?
The canonical SMILES for 3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid is CC(C)(C)C(=O)n1nc(-c2cccn(CCC(=O)O)c2=O)cc1NCC1=CC=C(Cl)S1=O.
What is the InChIKey of 3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid?
The InChIKey is OLMSQJYRXBKWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5S/c1-21(2,3)20(30)26-17(23-12-13-6-7-16(22)32(13)31)11-15(24-26)14-5-4-9-25(19(14)29)10-8-18(27)28/h4-7,9,11,23H,8,10,12H2,1-3H3,(H,27,28).
What are the key properties of 3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid?
3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid has a molecular weight of 478.96 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[(5-chloro-1-oxothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-1-pyridinyl]propanoic acid is sourced from PubChem (CID 153394237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).