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

C25H19ClN4O3S — CID 133081139

IUPAC1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]pyridin-2-one
SMILESO=C(c1ccco1)n1nc(-c2cccn(Cc3ccccc3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C25H19ClN4O3S/c26-22-11-10-18(34-22)15-27-23-14-20(28-30(23)25(32)21-9-5-13-33-21)19-8-4-12-29(24(19)31)16-17-6-2-1-3-7-17/h1-14,27H,15-16H2
InChIKeyYVMOSFQZLVZFMD-UHFFFAOYSA-N
MW490.97 g/mol
LogP5.37
Rot. Bonds7

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

1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]pyridin-2-one (PubChem CID 133081139) has the molecular formula C25H19ClN4O3S and a molecular weight of 490.97 g/mol. Its IUPAC name is 1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]pyridin-2-one
PubChem CID133081139
Molecular FormulaC25H19ClN4O3S
Molecular Weight490.97 g/mol
Exact Mass490.09
IUPAC Name1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]pyridin-2-one
SMILESO=C(c1ccco1)n1nc(-c2cccn(Cc3ccccc3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C25H19ClN4O3S/c26-22-11-10-18(34-22)15-27-23-14-20(28-30(23)25(32)21-9-5-13-33-21)19-8-4-12-29(24(19)31)16-17-6-2-1-3-7-17/h1-14,27H,15-16H2
InChIKeyYVMOSFQZLVZFMD-UHFFFAOYSA-N
XLogP5.37
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]pyridin-2-one?
The IUPAC name of 1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]pyridin-2-one (CID 133081139) is 1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]pyridin-2-one.
What is the SMILES notation for 1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]pyridin-2-one?
The canonical SMILES for 1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]pyridin-2-one is O=C(c1ccco1)n1nc(-c2cccn(Cc3ccccc3)c2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]pyridin-2-one?
The InChIKey is YVMOSFQZLVZFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O3S/c26-22-11-10-18(34-22)15-27-23-14-20(28-30(23)25(32)21-9-5-13-33-21)19-8-4-12-29(24(19)31)16-17-6-2-1-3-7-17/h1-14,27H,15-16H2.
What are the key properties of 1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]pyridin-2-one?
1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]pyridin-2-one has a molecular weight of 490.97 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-2-carbonyl)pyrazol-3-yl]pyridin-2-one is sourced from PubChem (CID 133081139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).