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

C24H23ClN4O2S — CID 137308196

IUPAC3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one
SMILESCC(C)(C)c1ccc(C(=O)n2nc(-c3ccc[nH]c3=O)cc2NCc2ccc(Cl)s2)cc1
InChIInChI=1S/C24H23ClN4O2S/c1-24(2,3)16-8-6-15(7-9-16)23(31)29-21(27-14-17-10-11-20(25)32-17)13-19(28-29)18-5-4-12-26-22(18)30/h4-13,27H,14H2,1-3H3,(H,26,30)
InChIKeyXCBAJROFGRMWFE-UHFFFAOYSA-N
MW466.99 g/mol
LogP5.55
Rot. Bonds5

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

3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one (PubChem CID 137308196) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one
PubChem CID137308196
Molecular FormulaC24H23ClN4O2S
Molecular Weight466.99 g/mol
Exact Mass466.12
IUPAC Name3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one
SMILESCC(C)(C)c1ccc(C(=O)n2nc(-c3ccc[nH]c3=O)cc2NCc2ccc(Cl)s2)cc1
InChIInChI=1S/C24H23ClN4O2S/c1-24(2,3)16-8-6-15(7-9-16)23(31)29-21(27-14-17-10-11-20(25)32-17)13-19(28-29)18-5-4-12-26-22(18)30/h4-13,27H,14H2,1-3H3,(H,26,30)
InChIKeyXCBAJROFGRMWFE-UHFFFAOYSA-N
XLogP5.55
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-1H-pyridin-2-one?
The IUPAC name of 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one (CID 137308196) is 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one is CC(C)(C)c1ccc(C(=O)n2nc(-c3ccc[nH]c3=O)cc2NCc2ccc(Cl)s2)cc1.
What is the InChIKey of 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one?
The InChIKey is XCBAJROFGRMWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S/c1-24(2,3)16-8-6-15(7-9-16)23(31)29-21(27-14-17-10-11-20(25)32-17)13-19(28-29)18-5-4-12-26-22(18)30/h4-13,27H,14H2,1-3H3,(H,26,30).
What are the key properties of 3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one?
3-[1-(4-tert-butylbenzoyl)-5-[(5-chlorothiophen-2-yl)methylamino]pyrazol-3-yl]-1H-pyridin-2-one has a molecular weight of 466.99 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1H-pyridin-2-one is sourced from PubChem (CID 137308196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).