N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

C17H15BrFN5O4 — CID 17026480

IUPACN-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2c(C(=O)Nc3ccc(Br)cc3F)noc2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H15BrFN5O4/c1-8-16(24(26)27)9(2)23(21-8)7-12-10(3)28-22-15(12)17(25)20-14-5-4-11(18)6-13(14)19/h4-6H,7H2,1-3H3,(H,20,25)
InChIKeyHGGABEYPSCJEPH-UHFFFAOYSA-N
MW452.24 g/mol
LogP3.91
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 17026480) has the molecular formula C17H15BrFN5O4 and a molecular weight of 452.24 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID17026480
Molecular FormulaC17H15BrFN5O4
Molecular Weight452.24 g/mol
Exact Mass451.03
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2c(C(=O)Nc3ccc(Br)cc3F)noc2C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H15BrFN5O4/c1-8-16(24(26)27)9(2)23(21-8)7-12-10(3)28-22-15(12)17(25)20-14-5-4-11(18)6-13(14)19/h4-6H,7H2,1-3H3,(H,20,25)
InChIKeyHGGABEYPSCJEPH-UHFFFAOYSA-N
XLogP3.91
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.24
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-bromo-2-fluorophenyl)-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442672
N-(3-chloro-4-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19590090
N-(2,4-difluorophenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442505
1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 47214236
N-(2,4-dimethylphenyl)-5-methyl-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442466
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529862
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
N-(4-bromo-2-fluorophenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 45495096
N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 29457248
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442745
5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide
CID 56570822
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19442181

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 17026480) is N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1nn(Cc2c(C(=O)Nc3ccc(Br)cc3F)noc2C)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is HGGABEYPSCJEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN5O4/c1-8-16(24(26)27)9(2)23(21-8)7-12-10(3)28-22-15(12)17(25)20-14-5-4-11(18)6-13(14)19/h4-6H,7H2,1-3H3,(H,20,25).
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 452.24 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 17026480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).