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

C20H15Br2ClN4O2 — CID 19495592

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

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495592) has the molecular formula C20H15Br2ClN4O2 and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• PubChem CID: 19495592
• Molecular Formula: C20H15Br2ClN4O2
• Molecular Weight: 538.63 g/mol
• Exact Mass: 535.93
• IUPAC Name: N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccccc2Cl)cc1Br)C1CC(c2cccc(Br)c2)=NO1
• InChI: InChI=1S/C20H15Br2ClN4O2/c21-14-6-3-5-12(8-14)17-9-18(29-26-17)20(28)24-19-15(22)11-27(25-19)10-13-4-1-2-7-16(13)23/h1-8,11,18H,9-10H2,(H,24,25,28)
• InChIKey: YNKPKKVFJTWDIG-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495592) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

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

The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1nn(Cc2ccccc2Cl)cc1Br)C1CC(c2cccc(Br)c2)=NO1.

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

The InChIKey is YNKPKKVFJTWDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2ClN4O2/c21-14-6-3-5-12(8-14)17-9-18(29-26-17)20(28)24-19-15(22)11-27(25-19)10-13-4-1-2-7-16(13)23/h1-8,11,18H,9-10H2,(H,24,25,28).

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

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).