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

C21H20BrN7O4 — CID 19442632

IUPACN-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2cc(C)n(Cc3ccc(Br)cc3)n2)c1Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C21H20BrN7O4/c1-12-8-18(24-27(12)10-15-4-6-16(22)7-5-15)23-21(30)20-17(14(3)33-26-20)11-28-13(2)9-19(25-28)29(31)32/h4-9H,10-11H2,1-3H3,(H,23,24,30)
InChIKeyPJDCINYJDXOUTK-UHFFFAOYSA-N
MW514.34 g/mol
LogP4.01
Rot. Bonds7

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

N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 19442632) has the molecular formula C21H20BrN7O4 and a molecular weight of 514.34 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID19442632
Molecular FormulaC21H20BrN7O4
Molecular Weight514.34 g/mol
Exact Mass513.08
IUPAC NameN-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2cc(C)n(Cc3ccc(Br)cc3)n2)c1Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C21H20BrN7O4/c1-12-8-18(24-27(12)10-15-4-6-16(22)7-5-15)23-21(30)20-17(14(3)33-26-20)11-28-13(2)9-19(25-28)29(31)32/h4-9H,10-11H2,1-3H3,(H,23,24,30)
InChIKeyPJDCINYJDXOUTK-UHFFFAOYSA-N
XLogP4.01
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442633
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442615
N-(2,6-dimethylphenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442512
N-(2,4-dimethylphenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442466
N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445219
N-(2,4-difluorophenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442505
N-[(2-chlorophenyl)methyl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442527
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442760
N-(1-benzyl-5-methylpyrazol-3-yl)-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19486253
5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 19442599
N-(4-bromo-2-fluorophenyl)-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442672
N-(1-benzyl-5-methylpyrazol-3-yl)-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19485953

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (CID 19442632) is N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2cc(C)n(Cc3ccc(Br)cc3)n2)c1Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is PJDCINYJDXOUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN7O4/c1-12-8-18(24-27(12)10-15-4-6-16(22)7-5-15)23-21(30)20-17(14(3)33-26-20)11-28-13(2)9-19(25-28)29(31)32/h4-9H,10-11H2,1-3H3,(H,23,24,30).
What are the key properties of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 514.34 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).