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

C18H15BrCl2F3N5O — CID 19563629

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

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19563629) has the molecular formula C18H15BrCl2F3N5O and a molecular weight of 525.16 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
• PubChem CID: 19563629
• Molecular Formula: C18H15BrCl2F3N5O
• Molecular Weight: 525.16 g/mol
• Exact Mass: 522.98
• IUPAC Name: N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
• SMILES: Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br
• InChI: InChI=1S/C18H15BrCl2F3N5O/c1-10-6-15(18(22,23)24)26-29(10)5-4-16(30)25-17-12(19)9-28(27-17)8-11-2-3-13(20)14(21)7-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,25,27,30)
• InChIKey: JYOCSAFITBNMCJ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.16
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19563629) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

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

The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br.

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

The InChIKey is JYOCSAFITBNMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2F3N5O/c1-10-6-15(18(22,23)24)26-29(10)5-4-16(30)25-17-12(19)9-28(27-17)8-11-2-3-13(20)14(21)7-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,25,27,30).

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

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 525.16 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19563629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).