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

C22H20Cl2F3N5O3 — CID 11613439

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

N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (PubChem CID 11613439) has the molecular formula C22H20Cl2F3N5O3 and a molecular weight of 530.33 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
• PubChem CID: 11613439
• Molecular Formula: C22H20Cl2F3N5O3
• Molecular Weight: 530.33 g/mol
• Exact Mass: 529.09
• IUPAC Name: N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C22H20Cl2F3N5O3/c1-11(2)29-20(33)14-8-13(23)7-12(3)18(14)30-21(34)16-9-17(35-10-22(25,26)27)31-32(16)19-15(24)5-4-6-28-19/h4-9,11H,10H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: PPCBEYUYYBRDHV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.33
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (CID 11613439) is N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.

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

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

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

The InChIKey is PPCBEYUYYBRDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N5O3/c1-11(2)29-20(33)14-8-13(23)7-12(3)18(14)30-21(34)16-9-17(35-10-22(25,26)27)31-32(16)19-15(24)5-4-6-28-19/h4-9,11H,10H2,1-3H3,(H,29,33)(H,30,34).

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

N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide has a molecular weight of 530.33 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is sourced from PubChem (CID 11613439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).