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

C19H15ClN4O3S — CID 133081100

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-methylpyridin-2-one
SMILESCn1cccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccoc3)n2)c1=O
InChIInChI=1S/C19H15ClN4O3S/c1-23-7-2-3-14(19(23)26)15-9-17(21-10-13-4-5-16(20)28-13)24(22-15)18(25)12-6-8-27-11-12/h2-9,11,21H,10H2,1H3
InChIKeyAJFWSHCJQZKNMM-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.86
Rot. Bonds5

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

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-methylpyridin-2-one (PubChem CID 133081100) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-methylpyridin-2-one
PubChem CID133081100
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-methylpyridin-2-one
SMILESCn1cccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccoc3)n2)c1=O
InChIInChI=1S/C19H15ClN4O3S/c1-23-7-2-3-14(19(23)26)15-9-17(21-10-13-4-5-16(20)28-13)24(22-15)18(25)12-6-8-27-11-12/h2-9,11,21H,10H2,1H3
InChIKeyAJFWSHCJQZKNMM-UHFFFAOYSA-N
XLogP3.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-methylpyridin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-methylpyridin-2-one (CID 133081100) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-methylpyridin-2-one is Cn1cccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccoc3)n2)c1=O.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-methylpyridin-2-one?
The InChIKey is AJFWSHCJQZKNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c1-23-7-2-3-14(19(23)26)15-9-17(21-10-13-4-5-16(20)28-13)24(22-15)18(25)12-6-8-27-11-12/h2-9,11,21H,10H2,1H3.
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-methylpyridin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-methylpyridin-2-one has a molecular weight of 414.87 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 133081100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).