3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one

C25H25ClN4O2S — CID 133081337

IUPAC3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one
SMILESCn1cccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccc(C(C)(C)C)cc3)n2)c1=O
InChIInChI=1S/C25H25ClN4O2S/c1-25(2,3)17-9-7-16(8-10-17)23(31)30-22(27-15-18-11-12-21(26)33-18)14-20(28-30)19-6-5-13-29(4)24(19)32/h5-14,27H,15H2,1-4H3
InChIKeyCKMPLEJWDLOWKU-UHFFFAOYSA-N
MW481.02 g/mol
LogP5.56
Rot. Bonds5

About 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one

3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one (PubChem CID 133081337) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one
PubChem CID133081337
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one
SMILESCn1cccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccc(C(C)(C)C)cc3)n2)c1=O
InChIInChI=1S/C25H25ClN4O2S/c1-25(2,3)17-9-7-16(8-10-17)23(31)30-22(27-15-18-11-12-21(26)33-18)14-20(28-30)19-6-5-13-29(4)24(19)32/h5-14,27H,15H2,1-4H3
InChIKeyCKMPLEJWDLOWKU-UHFFFAOYSA-N
XLogP5.56
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one?
The IUPAC name of 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one (CID 133081337) is 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one is Cn1cccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3ccc(C(C)(C)C)cc3)n2)c1=O.
What is the InChIKey of 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one?
The InChIKey is CKMPLEJWDLOWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-25(2,3)17-9-7-16(8-10-17)23(31)30-22(27-15-18-11-12-21(26)33-18)14-20(28-30)19-6-5-13-29(4)24(19)32/h5-14,27H,15H2,1-4H3.
What are the key properties of 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one?
3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one has a molecular weight of 481.02 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 133081337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).