1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide

C18H20BrN9O — CID 19271916

About 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide

1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19271916) has the molecular formula C18H20BrN9O and a molecular weight of 458.32 g/mol. Its IUPAC name is 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
• PubChem CID: 19271916
• Molecular Formula: C18H20BrN9O
• Molecular Weight: 458.32 g/mol
• Exact Mass: 457.10
• IUPAC Name: 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
• SMILES: CCn1ncc(Cn2cc(NC(=O)c3ccn(Cn4cc(Br)cn4)n3)cn2)c1C
• InChI: InChI=1S/C18H20BrN9O/c1-3-28-13(2)14(6-22-28)9-26-11-16(8-21-26)23-18(29)17-4-5-25(24-17)12-27-10-15(19)7-20-27/h4-8,10-11H,3,9,12H2,1-2H3,(H,23,29)
• InChIKey: DBECBKWGJCTYKT-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 100.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.32
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (CID 19271916) is 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is CCn1ncc(Cn2cc(NC(=O)c3ccn(Cn4cc(Br)cn4)n3)cn2)c1C.

What is the InChIKey of 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?

The InChIKey is DBECBKWGJCTYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN9O/c1-3-28-13(2)14(6-22-28)9-26-11-16(8-21-26)23-18(29)17-4-5-25(24-17)12-27-10-15(19)7-20-27/h4-8,10-11H,3,9,12H2,1-2H3,(H,23,29).

What are the key properties of 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?

1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 458.32 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).