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

C23H22Cl2N4O2S2 — CID 133081129

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one
SMILESCC(C)(C)C(=O)n1nc(-c2cccn(Cc3ccc(Cl)s3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C23H22Cl2N4O2S2/c1-23(2,3)22(31)29-20(26-12-14-6-8-18(24)32-14)11-17(27-29)16-5-4-10-28(21(16)30)13-15-7-9-19(25)33-15/h4-11,26H,12-13H2,1-3H3
InChIKeyMURVRPYYNIJKOW-UHFFFAOYSA-N
MW521.50 g/mol
LogP6.49
Rot. Bonds6

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

1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one (PubChem CID 133081129) has the molecular formula C23H22Cl2N4O2S2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one
PubChem CID133081129
Molecular FormulaC23H22Cl2N4O2S2
Molecular Weight521.50 g/mol
Exact Mass520.06
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one
SMILESCC(C)(C)C(=O)n1nc(-c2cccn(Cc3ccc(Cl)s3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C23H22Cl2N4O2S2/c1-23(2,3)22(31)29-20(26-12-14-6-8-18(24)32-14)11-17(27-29)16-5-4-10-28(21(16)30)13-15-7-9-19(25)33-15/h4-11,26H,12-13H2,1-3H3
InChIKeyMURVRPYYNIJKOW-UHFFFAOYSA-N
XLogP6.49
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one (CID 133081129) is 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one is CC(C)(C)C(=O)n1nc(-c2cccn(Cc3ccc(Cl)s3)c2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one?
The InChIKey is MURVRPYYNIJKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2S2/c1-23(2,3)22(31)29-20(26-12-14-6-8-18(24)32-14)11-17(27-29)16-5-4-10-28(21(16)30)13-15-7-9-19(25)33-15/h4-11,26H,12-13H2,1-3H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one?
1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one has a molecular weight of 521.50 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one is sourced from PubChem (CID 133081129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).