N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H20BrClF3N5O2 — CID 163880383

About N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 163880383) has the molecular formula C22H20BrClF3N5O2 and a molecular weight of 558.79 g/mol. Its IUPAC name is N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 163880383
• Molecular Formula: C22H20BrClF3N5O2
• Molecular Weight: 558.79 g/mol
• Exact Mass: 557.04
• IUPAC Name: N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CCC(C)NC(=O)c1cc(Br)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C22H20BrClF3N5O2/c1-4-12(3)29-20(33)14-9-13(23)8-11(2)18(14)30-21(34)16-10-17(22(25,26)27)31-32(16)19-15(24)6-5-7-28-19/h5-10,12H,4H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: PSRBVHIJIDQZQF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.79
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 163880383) is N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CCC(C)NC(=O)c1cc(Br)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is PSRBVHIJIDQZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClF3N5O2/c1-4-12(3)29-20(33)14-9-13(23)8-11(2)18(14)30-21(34)16-10-17(22(25,26)27)31-32(16)19-15(24)6-5-7-28-19/h5-10,12H,4H2,1-3H3,(H,29,33)(H,30,34).

What are the key properties of N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 558.79 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 163880383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).