N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

C19H15BrCl2N6O2 — CID 19441945

About N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19441945) has the molecular formula C19H15BrCl2N6O2 and a molecular weight of 510.18 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 19441945
• Molecular Formula: C19H15BrCl2N6O2
• Molecular Weight: 510.18 g/mol
• Exact Mass: 507.98
• IUPAC Name: N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1onc(C(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c1Cn1cc(Cl)cn1
• InChI: InChI=1S/C19H15BrCl2N6O2/c1-11-15(9-27-8-14(22)6-23-27)17(26-30-11)19(29)24-18-16(20)10-28(25-18)7-12-2-4-13(21)5-3-12/h2-6,8,10H,7,9H2,1H3,(H,24,25,29)
• InChIKey: KHPQZMGFIRJPCN-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.18
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19441945) is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c1Cn1cc(Cl)cn1.

What is the InChIKey of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is KHPQZMGFIRJPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrCl2N6O2/c1-11-15(9-27-8-14(22)6-23-27)17(26-30-11)19(29)24-18-16(20)10-28(25-18)7-12-2-4-13(21)5-3-12/h2-6,8,10H,7,9H2,1H3,(H,24,25,29).

What are the key properties of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 510.18 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19441945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).