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

C18H19ClN4O3S — CID 137308189

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one
SMILESCC(C)(CO)C(=O)n1nc(-c2ccc[nH]c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H19ClN4O3S/c1-18(2,10-24)17(26)23-15(21-9-11-5-6-14(19)27-11)8-13(22-23)12-4-3-7-20-16(12)25/h3-8,21,24H,9-10H2,1-2H3,(H,20,25)
InChIKeyWSWVNXOPJOTRGZ-UHFFFAOYSA-N
MW406.90 g/mol
LogP3.22
Rot. Bonds6

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

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one (PubChem CID 137308189) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one
PubChem CID137308189
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one
SMILESCC(C)(CO)C(=O)n1nc(-c2ccc[nH]c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H19ClN4O3S/c1-18(2,10-24)17(26)23-15(21-9-11-5-6-14(19)27-11)8-13(22-23)12-4-3-7-20-16(12)25/h3-8,21,24H,9-10H2,1-2H3,(H,20,25)
InChIKeyWSWVNXOPJOTRGZ-UHFFFAOYSA-N
XLogP3.22
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-1H-pyridin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one (CID 137308189) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-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]-1H-pyridin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one is CC(C)(CO)C(=O)n1nc(-c2ccc[nH]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]-1H-pyridin-2-one?
The InChIKey is WSWVNXOPJOTRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-18(2,10-24)17(26)23-15(21-9-11-5-6-14(19)27-11)8-13(22-23)12-4-3-7-20-16(12)25/h3-8,21,24H,9-10H2,1-2H3,(H,20,25).
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1H-pyridin-2-one has a molecular weight of 406.90 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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]-1H-pyridin-2-one is sourced from PubChem (CID 137308189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).