3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one

C25H26ClN5O3S — CID 133081187

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one
SMILESCOCC(C)(C)C(=O)n1nc(-c2cccn(Cc3cccnc3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C25H26ClN5O3S/c1-25(2,16-34-3)24(33)31-22(28-14-18-8-9-21(26)35-18)12-20(29-31)19-7-5-11-30(23(19)32)15-17-6-4-10-27-13-17/h4-13,28H,14-16H2,1-3H3
InChIKeyRYFSKTVMORWCDC-UHFFFAOYSA-N
MW512.04 g/mol
LogP4.79
Rot. Bonds9

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one (PubChem CID 133081187) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one
PubChem CID133081187
Molecular FormulaC25H26ClN5O3S
Molecular Weight512.04 g/mol
Exact Mass511.14
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one
SMILESCOCC(C)(C)C(=O)n1nc(-c2cccn(Cc3cccnc3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C25H26ClN5O3S/c1-25(2,16-34-3)24(33)31-22(28-14-18-8-9-21(26)35-18)12-20(29-31)19-7-5-11-30(23(19)32)15-17-6-4-10-27-13-17/h4-13,28H,14-16H2,1-3H3
InChIKeyRYFSKTVMORWCDC-UHFFFAOYSA-N
XLogP4.79
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.04
LogP ≤ 54.79
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-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one (CID 133081187) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one is COCC(C)(C)C(=O)n1nc(-c2cccn(Cc3cccnc3)c2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one?
The InChIKey is RYFSKTVMORWCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-25(2,16-34-3)24(33)31-22(28-14-18-8-9-21(26)35-18)12-20(29-31)19-7-5-11-30(23(19)32)15-17-6-4-10-27-13-17/h4-13,28H,14-16H2,1-3H3.
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one has a molecular weight of 512.04 g/mol, XLogP of 4.79, 9 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-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(pyridin-3-ylmethyl)pyridin-2-one is sourced from PubChem (CID 133081187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).