5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide

C21H17BrN4O3 — CID 15988896

IUPAC5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
SMILESCc1c(NC(=O)c2cc(-c3ccc(Br)cc3)on2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17BrN4O3/c1-13-19(21(28)26(25(13)2)16-6-4-3-5-7-16)23-20(27)17-12-18(29-24-17)14-8-10-15(22)11-9-14/h3-12H,1-2H3,(H,23,27)
InChIKeyVDOXFOYBBGXMIT-UHFFFAOYSA-N
MW453.30 g/mol
LogP4.15
Rot. Bonds4

About 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide

5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide (PubChem CID 15988896) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
PubChem CID15988896
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC Name5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
SMILESCc1c(NC(=O)c2cc(-c3ccc(Br)cc3)on2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17BrN4O3/c1-13-19(21(28)26(25(13)2)16-6-4-3-5-7-16)23-20(27)17-12-18(29-24-17)14-8-10-15(22)11-9-14/h3-12H,1-2H3,(H,23,27)
InChIKeyVDOXFOYBBGXMIT-UHFFFAOYSA-N
XLogP4.15
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(3,4-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 17011657
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 24664585
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 35864182
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
N-(2,6-dimethylphenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 3073010
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole-3-carboxamide
CID 15994242
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide
CID 136734247
1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 46495119
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-iodobenzamide
CID 39705744
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1412013
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
CID 26908983

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide (CID 15988896) is 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide is Cc1c(NC(=O)c2cc(-c3ccc(Br)cc3)on2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is VDOXFOYBBGXMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-13-19(21(28)26(25(13)2)16-6-4-3-5-7-16)23-20(27)17-12-18(29-24-17)14-8-10-15(22)11-9-14/h3-12H,1-2H3,(H,23,27).
What are the key properties of 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide?
5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 453.30 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 15988896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).