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

C21H17BrN4O2 — CID 3237061

IUPAC5-(4-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)on3)n2)cc1
InChIInChI=1S/C21H17BrN4O2/c1-14-2-4-15(5-3-14)13-26-11-10-20(24-26)23-21(27)18-12-19(28-25-18)16-6-8-17(22)9-7-16/h2-12H,13H2,1H3,(H,23,24,27)
InChIKeyORIBZVGOESSEQS-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.91
Rot. Bonds5

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

5-(4-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 3237061) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID3237061
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name5-(4-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)on3)n2)cc1
InChIInChI=1S/C21H17BrN4O2/c1-14-2-4-15(5-3-14)13-26-11-10-20(24-26)23-21(27)18-12-19(28-25-18)16-6-8-17(22)9-7-16/h2-12H,13H2,1H3,(H,23,24,27)
InChIKeyORIBZVGOESSEQS-UHFFFAOYSA-N
XLogP4.91
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Phenyl-isoxazole-3-carboxylic acid (1-isopropyl-1H-pyrazol-4-yl)-amide
CID 1093761
N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]-5-phenyl-3-isoxazolecarboxamide
CID 1253408
N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
CID 3242754
5-(4-fluorophenyl)-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]isoxazole-3-carboxamide
CID 3244953
5-isopropyl-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]-3-isoxazolecarboxamide
CID 5308341
(5-methylisoxazol-3-yl)-N-{1-[(4-methylphenyl)methyl]pyrazol-3-yl}carboxamide
CID 9551033
[5-(3-chlorophenyl)isoxazol-3-yl]-N-{1-[(4-chlorophenyl)methyl]-5-methylpyrazo l-3-yl}carboxamide
CID 15988643
[5-(4-bromophenyl)isoxazol-3-yl]-N-{1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl}carboxamide
CID 15988650
[5-(3,4-dichlorophenyl)isoxazol-3-yl]-N-{1-[(4-methylphenyl)methyl]pyrazol-3-y l}carboxamide
CID 15988705
5-cyclopropyl-N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]isoxazole-3-carboxamide
CID 16188150
[5-(4-chlorophenyl)isoxazol-3-yl]-N-{1-[(4-chlorophenyl)methyl]-5-methylpyrazo l-3-yl}carboxamide
CID 15988890
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-phenyl-3-isoxazolecarboxamide
CID 973867

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide (CID 3237061) is 5-(4-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide is Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)on3)n2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is ORIBZVGOESSEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c1-14-2-4-15(5-3-14)13-26-11-10-20(24-26)23-21(27)18-12-19(28-25-18)16-6-8-17(22)9-7-16/h2-12H,13H2,1H3,(H,23,24,27).
What are the key properties of 5-(4-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide?
5-(4-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 437.30 g/mol, XLogP of 4.91, 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-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 3237061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).