3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H15BrCl2N4O2 — CID 19495642

About 3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495642) has the molecular formula C20H15BrCl2N4O2 and a molecular weight of 494.18 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• PubChem CID: 19495642
• Molecular Formula: C20H15BrCl2N4O2
• Molecular Weight: 494.18 g/mol
• Exact Mass: 491.98
• IUPAC Name: 3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• SMILES: O=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)C1CC(c2cccc(Br)c2)=NO1
• InChI: InChI=1S/C20H15BrCl2N4O2/c21-13-4-1-3-12(9-13)17-10-18(29-26-17)20(28)24-19-7-8-27(25-19)11-14-15(22)5-2-6-16(14)23/h1-9,18H,10-11H2,(H,24,25,28)
• InChIKey: UMTYJSUMRQUXBH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.18
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495642) is 3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)C1CC(c2cccc(Br)c2)=NO1.

What is the InChIKey of 3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

The InChIKey is UMTYJSUMRQUXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrCl2N4O2/c21-13-4-1-3-12(9-13)17-10-18(29-26-17)20(28)24-19-7-8-27(25-19)11-14-15(22)5-2-6-16(14)23/h1-9,18H,10-11H2,(H,24,25,28).

What are the key properties of 3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?

3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 494.18 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).