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

C24H18ClN5O3S — CID 133081101

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one
SMILESO=C(c1ccoc1)n1nc(-c2cccn(Cc3ccccn3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C24H18ClN5O3S/c25-21-7-6-18(34-21)13-27-22-12-20(28-30(22)23(31)16-8-11-33-15-16)19-5-3-10-29(24(19)32)14-17-4-1-2-9-26-17/h1-12,15,27H,13-14H2
InChIKeyZWCKLWNGZSFYIB-UHFFFAOYSA-N
MW491.96 g/mol
LogP4.76
Rot. Bonds7

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

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one (PubChem CID 133081101) has the molecular formula C24H18ClN5O3S and a molecular weight of 491.96 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one
PubChem CID133081101
Molecular FormulaC24H18ClN5O3S
Molecular Weight491.96 g/mol
Exact Mass491.08
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one
SMILESO=C(c1ccoc1)n1nc(-c2cccn(Cc3ccccn3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C24H18ClN5O3S/c25-21-7-6-18(34-21)13-27-22-12-20(28-30(22)23(31)16-8-11-33-15-16)19-5-3-10-29(24(19)32)14-17-4-1-2-9-26-17/h1-12,15,27H,13-14H2
InChIKeyZWCKLWNGZSFYIB-UHFFFAOYSA-N
XLogP4.76
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 54.76
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-(pyridin-2-ylmethyl)pyridin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one (CID 133081101) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(pyridin-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-(pyridin-2-ylmethyl)pyridin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one is O=C(c1ccoc1)n1nc(-c2cccn(Cc3ccccn3)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-(pyridin-2-ylmethyl)pyridin-2-one?
The InChIKey is ZWCKLWNGZSFYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O3S/c25-21-7-6-18(34-21)13-27-22-12-20(28-30(22)23(31)16-8-11-33-15-16)19-5-3-10-29(24(19)32)14-17-4-1-2-9-26-17/h1-12,15,27H,13-14H2.
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)pyrazol-3-yl]-1-(pyridin-2-ylmethyl)pyridin-2-one has a molecular weight of 491.96 g/mol, XLogP of 4.76, 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-(pyridin-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 133081101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).