3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one

C23H23ClN4O4S — CID 133081178

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one
SMILESCC(C)(CO)C(=O)n1nc(-c2cccn(Cc3ccco3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C23H23ClN4O4S/c1-23(2,14-29)22(31)28-20(25-12-16-7-8-19(24)33-16)11-18(26-28)17-6-3-9-27(21(17)30)13-15-5-4-10-32-15/h3-11,25,29H,12-14H2,1-2H3
InChIKeyRXOFOKLGYNDAHX-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.34
Rot. Bonds8

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one (PubChem CID 133081178) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one
PubChem CID133081178
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one
SMILESCC(C)(CO)C(=O)n1nc(-c2cccn(Cc3ccco3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C23H23ClN4O4S/c1-23(2,14-29)22(31)28-20(25-12-16-7-8-19(24)33-16)11-18(26-28)17-6-3-9-27(21(17)30)13-15-5-4-10-32-15/h3-11,25,29H,12-14H2,1-2H3
InChIKeyRXOFOKLGYNDAHX-UHFFFAOYSA-N
XLogP4.34
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one (CID 133081178) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one is CC(C)(CO)C(=O)n1nc(-c2cccn(Cc3ccco3)c2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?
The InChIKey is RXOFOKLGYNDAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-23(2,14-29)22(31)28-20(25-12-16-7-8-19(24)33-16)11-18(26-28)17-6-3-9-27(21(17)30)13-15-5-4-10-32-15/h3-11,25,29H,12-14H2,1-2H3.
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one has a molecular weight of 486.98 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 133081178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).