3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide

C21H18BrF6N5O — CID 19556366

About 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide (PubChem CID 19556366) has the molecular formula C21H18BrF6N5O and a molecular weight of 550.30 g/mol. Its IUPAC name is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
• PubChem CID: 19556366
• Molecular Formula: C21H18BrF6N5O
• Molecular Weight: 550.30 g/mol
• Exact Mass: 549.06
• IUPAC Name: 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
• SMILES: O=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C21H18BrF6N5O/c22-17-18(13-4-5-13)33(31-19(17)21(26,27)28)7-6-16(34)30-15-9-29-32(11-15)10-12-2-1-3-14(8-12)20(23,24)25/h1-3,8-9,11,13H,4-7,10H2,(H,30,34)
• InChIKey: PEGWJWJHQOWSOG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.30
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide (CID 19556366) is 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide.

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

The canonical SMILES for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide is O=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1.

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

The InChIKey is PEGWJWJHQOWSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF6N5O/c22-17-18(13-4-5-13)33(31-19(17)21(26,27)28)7-6-16(34)30-15-9-29-32(11-15)10-12-2-1-3-14(8-12)20(23,24)25/h1-3,8-9,11,13H,4-7,10H2,(H,30,34).

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

3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide has a molecular weight of 550.30 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 19556366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).