1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide

C22H22BrCl2N7O — CID 19337746

About 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide

1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19337746) has the molecular formula C22H22BrCl2N7O and a molecular weight of 551.28 g/mol. Its IUPAC name is 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
• PubChem CID: 19337746
• Molecular Formula: C22H22BrCl2N7O
• Molecular Weight: 551.28 g/mol
• Exact Mass: 549.04
• IUPAC Name: 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
• SMILES: Cc1nn(Cn2ccc(C(=O)Nc3c(C)nn(Cc4c(Cl)cccc4Cl)c3C)n2)c(C)c1Br
• InChI: InChI=1S/C22H22BrCl2N7O/c1-12-20(23)14(3)32(27-12)11-30-9-8-19(29-30)22(33)26-21-13(2)28-31(15(21)4)10-16-17(24)6-5-7-18(16)25/h5-9H,10-11H2,1-4H3,(H,26,33)
• InChIKey: UBCABHDBAOCGAW-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 82.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.28
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide (CID 19337746) is 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide is Cc1nn(Cn2ccc(C(=O)Nc3c(C)nn(Cc4c(Cl)cccc4Cl)c3C)n2)c(C)c1Br.

What is the InChIKey of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide?

The InChIKey is UBCABHDBAOCGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrCl2N7O/c1-12-20(23)14(3)32(27-12)11-30-9-8-19(29-30)22(33)26-21-13(2)28-31(15(21)4)10-16-17(24)6-5-7-18(16)25/h5-9H,10-11H2,1-4H3,(H,26,33).

What are the key properties of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide?

1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 551.28 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19337746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).