N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide

C21H20BrF3N6O2 — CID 19556420

About N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide

N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 19556420) has the molecular formula C21H20BrF3N6O2 and a molecular weight of 525.33 g/mol. Its IUPAC name is N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
• PubChem CID: 19556420
• Molecular Formula: C21H20BrF3N6O2
• Molecular Weight: 525.33 g/mol
• Exact Mass: 524.08
• IUPAC Name: N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
• SMILES: Cn1ccc(C(=O)Nc2ccc(NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C3CC3)cc2)n1
• InChI: InChI=1S/C21H20BrF3N6O2/c1-30-10-8-15(28-30)20(33)27-14-6-4-13(5-7-14)26-16(32)9-11-31-18(12-2-3-12)17(22)19(29-31)21(23,24)25/h4-8,10,12H,2-3,9,11H2,1H3,(H,26,32)(H,27,33)
• InChIKey: WPIWITFOORDRIZ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.33
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide (CID 19556420) is N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccc(NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C3CC3)cc2)n1.

What is the InChIKey of N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide?

The InChIKey is WPIWITFOORDRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N6O2/c1-30-10-8-15(28-30)20(33)27-14-6-4-13(5-7-14)26-16(32)9-11-31-18(12-2-3-12)17(22)19(29-31)21(23,24)25/h4-8,10,12H,2-3,9,11H2,1H3,(H,26,32)(H,27,33).

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

N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 525.33 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19556420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).