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

C18H19ClN4O2S — CID 133081096

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3H-pyridin-2-one
SMILESCC(C)(C)C(=O)n1nc(C2C=CC=NC2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H19ClN4O2S/c1-18(2,3)17(25)23-15(21-10-11-6-7-14(19)26-11)9-13(22-23)12-5-4-8-20-16(12)24/h4-9,12,21H,10H2,1-3H3
InChIKeyHHIXBPDAHFJWHO-UHFFFAOYSA-N
MW390.90 g/mol
LogP4.15
Rot. Bonds4

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

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3H-pyridin-2-one (PubChem CID 133081096) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3H-pyridin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3H-pyridin-2-one
PubChem CID133081096
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3H-pyridin-2-one
SMILESCC(C)(C)C(=O)n1nc(C2C=CC=NC2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H19ClN4O2S/c1-18(2,3)17(25)23-15(21-10-11-6-7-14(19)26-11)9-13(22-23)12-5-4-8-20-16(12)24/h4-9,12,21H,10H2,1-3H3
InChIKeyHHIXBPDAHFJWHO-UHFFFAOYSA-N
XLogP4.15
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3H-pyridin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3H-pyridin-2-one (CID 133081096) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3H-pyridin-2-one.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3H-pyridin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3H-pyridin-2-one is CC(C)(C)C(=O)n1nc(C2C=CC=NC2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3H-pyridin-2-one?
The InChIKey is HHIXBPDAHFJWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-18(2,3)17(25)23-15(21-10-11-6-7-14(19)26-11)9-13(22-23)12-5-4-8-20-16(12)24/h4-9,12,21H,10H2,1-3H3.
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3H-pyridin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3H-pyridin-2-one has a molecular weight of 390.90 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3H-pyridin-2-one is sourced from PubChem (CID 133081096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).