N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide

C23H23Cl2N5O5S — CID 155756181

About N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide

N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide (PubChem CID 155756181) has the molecular formula C23H23Cl2N5O5S and a molecular weight of 552.44 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide
• PubChem CID: 155756181
• Molecular Formula: C23H23Cl2N5O5S
• Molecular Weight: 552.44 g/mol
• Exact Mass: 551.08
• IUPAC Name: N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(OC2CS(=O)(=O)C2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C23H23Cl2N5O5S/c1-12(2)27-22(31)16-8-14(24)7-13(3)20(16)28-23(32)18-9-19(35-15-10-36(33,34)11-15)29-30(18)21-17(25)5-4-6-26-21/h4-9,12,15H,10-11H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: KXSKHIMUAZXJEN-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.44
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide (CID 155756181) is N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(OC2CS(=O)(=O)C2)nn1-c1ncccc1Cl.

What is the InChIKey of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide?

The InChIKey is KXSKHIMUAZXJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O5S/c1-12(2)27-22(31)16-8-14(24)7-13(3)20(16)28-23(32)18-9-19(35-15-10-36(33,34)11-15)29-30(18)21-17(25)5-4-6-26-21/h4-9,12,15H,10-11H2,1-3H3,(H,27,31)(H,28,32).

What are the key properties of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide?

N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide has a molecular weight of 552.44 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide is sourced from PubChem (CID 155756181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).