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

C23H17ClN4O4S — CID 133081102

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one
SMILESO=C(c1ccoc1)n1nc(-c2cccn(Cc3ccco3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C23H17ClN4O4S/c24-20-6-5-17(33-20)12-25-21-11-19(26-28(21)22(29)15-7-10-31-14-15)18-4-1-8-27(23(18)30)13-16-3-2-9-32-16/h1-11,14,25H,12-13H2
InChIKeyYEKHCRPLRFIKRV-UHFFFAOYSA-N
MW480.93 g/mol
LogP4.96
Rot. Bonds7

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

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one (PubChem CID 133081102) has the molecular formula C23H17ClN4O4S and a molecular weight of 480.93 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one
PubChem CID133081102
Molecular FormulaC23H17ClN4O4S
Molecular Weight480.93 g/mol
Exact Mass480.07
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one
SMILESO=C(c1ccoc1)n1nc(-c2cccn(Cc3ccco3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C23H17ClN4O4S/c24-20-6-5-17(33-20)12-25-21-11-19(26-28(21)22(29)15-7-10-31-14-15)18-4-1-8-27(23(18)30)13-16-3-2-9-32-16/h1-11,14,25H,12-13H2
InChIKeyYEKHCRPLRFIKRV-UHFFFAOYSA-N
XLogP4.96
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(furan-2-ylmethyl)pyridin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one (CID 133081102) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one is O=C(c1ccoc1)n1nc(-c2cccn(Cc3ccco3)c2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?
The InChIKey is YEKHCRPLRFIKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4S/c24-20-6-5-17(33-20)12-25-21-11-19(26-28(21)22(29)15-7-10-31-14-15)18-4-1-8-27(23(18)30)13-16-3-2-9-32-16/h1-11,14,25H,12-13H2.
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one has a molecular weight of 480.93 g/mol, XLogP of 4.96, 7 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-3-carbonyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 133081102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).