3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one

C21H19ClN4O4S — CID 133081245

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one
SMILESCOCCn1cccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccco3)n2)c1=O
InChIInChI=1S/C21H19ClN4O4S/c1-29-11-9-25-8-2-4-15(20(25)27)16-12-19(23-13-14-6-7-18(22)31-14)26(24-16)21(28)17-5-3-10-30-17/h2-8,10,12,23H,9,11,13H2,1H3
InChIKeyOZJXZNWGPKADJB-UHFFFAOYSA-N
MW458.93 g/mol
LogP3.97
Rot. Bonds8

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one (PubChem CID 133081245) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one
PubChem CID133081245
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one
SMILESCOCCn1cccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccco3)n2)c1=O
InChIInChI=1S/C21H19ClN4O4S/c1-29-11-9-25-8-2-4-15(20(25)27)16-12-19(23-13-14-6-7-18(22)31-14)26(24-16)21(28)17-5-3-10-30-17/h2-8,10,12,23H,9,11,13H2,1H3
InChIKeyOZJXZNWGPKADJB-UHFFFAOYSA-N
XLogP3.97
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-furylmethyl)-2-{5-methyl-3-[(2-thienylacetyl)amino]-1H-pyrazol-1-yl}acetamide
CID 1251125
US9687479, 263 tert-butyl 2-[3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(furan-3-yl)carbonyl]-1H-pyrazol-3-yl)-2-oxo-1,2-dihydropyridin-1-yl]acetate
CID 124166066
US9687479, 58 2-[3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(furan-3-yl)carbonyl]-1H-pyrazol-3-yl)-2-oxo-1,2-dihydropyridin-1-yl]acetonitrile
CID 124166071
US9687479, 259 ethyl 2-[3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(furan-3-yl)carbonyl]-1H-pyrazol-3-yl)-2-oxo-1,2-dihydropyridin-1-yl]acetate
CID 124166074
US9687479, 4 3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(furan-3-yl)carbonyl]-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081097
US9687479, 23 3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(furan-3-yl)carbonyl]-1H-pyrazol-3-yl)-1-methyl-1,2-dihydropyridin-2-one
CID 133081100
3-(5-[(5-Chlorothiophen-2-yl)methyl]amino-1-[(furan-3-yl)carbonyl]-1H-pyrazol-3-yl)-1-(furan-2-ylmethyl)-1,2-dihydropyridin-2-one
CID 133081102
US9687479, 41 1-[(5-chlorothiophen-2-yl)methyl]-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(furan-3-yl)carbonyl]-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081131
US9687479, 49 1-benzyl-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(furan-2-yl)carbonyl]-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081139
US9687479, 50 1-benzyl-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(furan-3-yl)carbonyl]-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081140
US9687479, 63 3-(1-benzoyl-5-[(5-chlorothiophen-2-yl)methyl]amino-1H-pyrazol-3-yl)-1-(furan-2-ylmethyl)-1,2-dihydropyridin-2-one
CID 133081150
US9687479, 64 3-(1-benzoyl-5-[(5-chlorothiophen-2-yl)methyl]amino-1H-pyrazol-3-yl)-1-(furan-3-ylmethyl)-1,2-dihydropyridin-2-one
CID 133081151

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one (CID 133081245) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one is COCCn1cccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccco3)n2)c1=O.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one?
The InChIKey is OZJXZNWGPKADJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-29-11-9-25-8-2-4-15(20(25)27)16-12-19(23-13-14-6-7-18(22)31-14)26(24-16)21(28)17-5-3-10-30-17/h2-8,10,12,23H,9,11,13H2,1H3.
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one has a molecular weight of 458.93 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 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-(furan-2-carbonyl)pyrazol-3-yl]-1-(2-methoxyethyl)pyridin-2-one is sourced from PubChem (CID 133081245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).