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

C21H16BrClN4O2 — CID 15988650

IUPAC5-(4-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H16BrClN4O2/c1-13-10-20(25-27(13)12-14-2-8-17(23)9-3-14)24-21(28)18-11-19(29-26-18)15-4-6-16(22)7-5-15/h2-11H,12H2,1H3,(H,24,25,28)
InChIKeyYIJNANNJJXGBSM-UHFFFAOYSA-N
MW471.74 g/mol
LogP5.56
Rot. Bonds5

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

5-(4-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 15988650) has the molecular formula C21H16BrClN4O2 and a molecular weight of 471.74 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID15988650
Molecular FormulaC21H16BrClN4O2
Molecular Weight471.74 g/mol
Exact Mass470.01
IUPAC Name5-(4-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)nn1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H16BrClN4O2/c1-13-10-20(25-27(13)12-14-2-8-17(23)9-3-14)24-21(28)18-11-19(29-26-18)15-4-6-16(22)7-5-15/h2-11H,12H2,1H3,(H,24,25,28)
InChIKeyYIJNANNJJXGBSM-UHFFFAOYSA-N
XLogP5.56
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.74
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide (CID 15988650) is 5-(4-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide is Cc1cc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)nn1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is YIJNANNJJXGBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN4O2/c1-13-10-20(25-27(13)12-14-2-8-17(23)9-3-14)24-21(28)18-11-19(29-26-18)15-4-6-16(22)7-5-15/h2-11H,12H2,1H3,(H,24,25,28).
What are the key properties of 5-(4-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide?
5-(4-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 471.74 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 15988650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).