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

C18H16BrClF3N5O2 — CID 19551897

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

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]propanamide (PubChem CID 19551897) has the molecular formula C18H16BrClF3N5O2 and a molecular weight of 506.71 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]propanamide
• PubChem CID: 19551897
• Molecular Formula: C18H16BrClF3N5O2
• Molecular Weight: 506.71 g/mol
• Exact Mass: 505.01
• IUPAC Name: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]propanamide
• SMILES: Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1cnn(COc2cccc(Cl)c2)c1
• InChI: InChI=1S/C18H16BrClF3N5O2/c1-11-16(19)17(18(21,22)23)26-28(11)6-5-15(29)25-13-8-24-27(9-13)10-30-14-4-2-3-12(20)7-14/h2-4,7-9H,5-6,10H2,1H3,(H,25,29)
• InChIKey: NVHSDIGOMZDYGX-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.71
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]propanamide (CID 19551897) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]propanamide.

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

The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]propanamide is Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1cnn(COc2cccc(Cl)c2)c1.

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

The InChIKey is NVHSDIGOMZDYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClF3N5O2/c1-11-16(19)17(18(21,22)23)26-28(11)6-5-15(29)25-13-8-24-27(9-13)10-30-14-4-2-3-12(20)7-14/h2-4,7-9H,5-6,10H2,1H3,(H,25,29).

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

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]propanamide has a molecular weight of 506.71 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 19551897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).