3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one

C21H17ClN4O2S — CID 133081160

IUPAC3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one
SMILESCn1cccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3)n2)c1=O
InChIInChI=1S/C21H17ClN4O2S/c1-25-11-5-8-16(21(25)28)17-12-19(23-13-15-9-10-18(22)29-15)26(24-17)20(27)14-6-3-2-4-7-14/h2-12,23H,13H2,1H3
InChIKeyFYGKHEKXADLQAT-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.26
Rot. Bonds5

About 3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one

3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one (PubChem CID 133081160) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one
PubChem CID133081160
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one
SMILESCn1cccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3)n2)c1=O
InChIInChI=1S/C21H17ClN4O2S/c1-25-11-5-8-16(21(25)28)17-12-19(23-13-15-9-10-18(22)29-15)26(24-17)20(27)14-6-3-2-4-7-14/h2-12,23H,13H2,1H3
InChIKeyFYGKHEKXADLQAT-UHFFFAOYSA-N
XLogP4.26
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one?
The IUPAC name of 3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one (CID 133081160) is 3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one is Cn1cccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccccc3)n2)c1=O.
What is the InChIKey of 3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one?
The InChIKey is FYGKHEKXADLQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-25-11-5-8-16(21(25)28)17-12-19(23-13-15-9-10-18(22)29-15)26(24-17)20(27)14-6-3-2-4-7-14/h2-12,23H,13H2,1H3.
What are the key properties of 3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one?
3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one has a molecular weight of 424.91 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzoyl-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 133081160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).