4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide

C18H18BrF3N6O3 — CID 19551876

About 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide

4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide (PubChem CID 19551876) has the molecular formula C18H18BrF3N6O3 and a molecular weight of 503.28 g/mol. Its IUPAC name is 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
• PubChem CID: 19551876
• Molecular Formula: C18H18BrF3N6O3
• Molecular Weight: 503.28 g/mol
• Exact Mass: 502.06
• IUPAC Name: 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
• SMILES: Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1cn(C)nc1C(=O)NCc1ccco1
• InChI: InChI=1S/C18H18BrF3N6O3/c1-10-14(19)16(18(20,21)22)26-28(10)6-5-13(29)24-12-9-27(2)25-15(12)17(30)23-8-11-4-3-7-31-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,23,30)(H,24,29)
• InChIKey: UKWOFFAINAOFMZ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.28
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide?

The IUPAC name of 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide (CID 19551876) is 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide.

What is the SMILES notation for 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide?

The canonical SMILES for 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide is Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1cn(C)nc1C(=O)NCc1ccco1.

What is the InChIKey of 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide?

The InChIKey is UKWOFFAINAOFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N6O3/c1-10-14(19)16(18(20,21)22)26-28(10)6-5-13(29)24-12-9-27(2)25-15(12)17(30)23-8-11-4-3-7-31-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,23,30)(H,24,29).

What are the key properties of 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide?

4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 503.28 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19551876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).