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

C22H19BrF3N5O — CID 19550222

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

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide (PubChem CID 19550222) has the molecular formula C22H19BrF3N5O and a molecular weight of 506.33 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide
• PubChem CID: 19550222
• Molecular Formula: C22H19BrF3N5O
• Molecular Weight: 506.33 g/mol
• Exact Mass: 505.07
• IUPAC Name: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide
• SMILES: Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1cnn(Cc2cccc3ccccc23)c1
• InChI: InChI=1S/C22H19BrF3N5O/c1-14-20(23)21(22(24,25)26)29-31(14)10-9-19(32)28-17-11-27-30(13-17)12-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,11,13H,9-10,12H2,1H3,(H,28,32)
• InChIKey: ULWLHFUVTVJSFM-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.33
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide (CID 19550222) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide.

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

The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide is Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1cnn(Cc2cccc3ccccc23)c1.

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

The InChIKey is ULWLHFUVTVJSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N5O/c1-14-20(23)21(22(24,25)26)29-31(14)10-9-19(32)28-17-11-27-30(13-17)12-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,11,13H,9-10,12H2,1H3,(H,28,32).

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

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide has a molecular weight of 506.33 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 19550222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).