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

C18H13ClN4O3S — CID 133081097

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-3H-pyridin-2-one
SMILESO=C1N=CC=CC1c1cc(NCc2ccc(Cl)s2)n(C(=O)c2ccoc2)n1
InChIInChI=1S/C18H13ClN4O3S/c19-15-4-3-12(27-15)9-21-16-8-14(13-2-1-6-20-17(13)24)22-23(16)18(25)11-5-7-26-10-11/h1-8,10,13,21H,9H2
InChIKeyKSISQVNIELUTAF-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.74
Rot. Bonds5

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

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-3H-pyridin-2-one (PubChem CID 133081097) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-3H-pyridin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-3H-pyridin-2-one
PubChem CID133081097
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-3H-pyridin-2-one
SMILESO=C1N=CC=CC1c1cc(NCc2ccc(Cl)s2)n(C(=O)c2ccoc2)n1
InChIInChI=1S/C18H13ClN4O3S/c19-15-4-3-12(27-15)9-21-16-8-14(13-2-1-6-20-17(13)24)22-23(16)18(25)11-5-7-26-10-11/h1-8,10,13,21H,9H2
InChIKeyKSISQVNIELUTAF-UHFFFAOYSA-N
XLogP3.74
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.74
H-Bond Donors ≤ 51
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-(furan-3-carbonyl)pyrazol-3-yl]-3H-pyridin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-3H-pyridin-2-one (CID 133081097) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-3H-pyridin-2-one.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-3H-pyridin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-3H-pyridin-2-one is O=C1N=CC=CC1c1cc(NCc2ccc(Cl)s2)n(C(=O)c2ccoc2)n1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-3H-pyridin-2-one?
The InChIKey is KSISQVNIELUTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3S/c19-15-4-3-12(27-15)9-21-16-8-14(13-2-1-6-20-17(13)24)22-23(16)18(25)11-5-7-26-10-11/h1-8,10,13,21H,9H2.
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-3H-pyridin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-3H-pyridin-2-one has a molecular weight of 400.85 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 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-(furan-3-carbonyl)pyrazol-3-yl]-3H-pyridin-2-one is sourced from PubChem (CID 133081097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).