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

C25H25BrN4O3 — CID 19445215

IUPACN-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cccc(Cn2cc(Br)c(NC(=O)c3noc(C)c3COc3ccc(C)c(C)c3)n2)c1
InChIInChI=1S/C25H25BrN4O3/c1-15-6-5-7-19(10-15)12-30-13-22(26)24(28-30)27-25(31)23-21(18(4)33-29-23)14-32-20-9-8-16(2)17(3)11-20/h5-11,13H,12,14H2,1-4H3,(H,27,28,31)
InChIKeySJCNFZARYAVJON-UHFFFAOYSA-N
MW509.40 g/mol
LogP5.75
Rot. Bonds7

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

N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19445215) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19445215
Molecular FormulaC25H25BrN4O3
Molecular Weight509.40 g/mol
Exact Mass508.11
IUPAC NameN-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cccc(Cn2cc(Br)c(NC(=O)c3noc(C)c3COc3ccc(C)c(C)c3)n2)c1
InChIInChI=1S/C25H25BrN4O3/c1-15-6-5-7-19(10-15)12-30-13-22(26)24(28-30)27-25(31)23-21(18(4)33-29-23)14-32-20-9-8-16(2)17(3)11-20/h5-11,13H,12,14H2,1-4H3,(H,27,28,31)
InChIKeySJCNFZARYAVJON-UHFFFAOYSA-N
XLogP5.75
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488458
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443602
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443749
N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490664
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443449
4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide
CID 19445433
4-[(3-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide
CID 19492670
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492740
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490255
N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445219
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444474
4-[(3,4-dimethylphenoxy)methyl]-N-(2,4-dimethylphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19444934

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19445215) is N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cccc(Cn2cc(Br)c(NC(=O)c3noc(C)c3COc3ccc(C)c(C)c3)n2)c1.
What is the InChIKey of N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is SJCNFZARYAVJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-15-6-5-7-19(10-15)12-30-13-22(26)24(28-30)27-25(31)23-21(18(4)33-29-23)14-32-20-9-8-16(2)17(3)11-20/h5-11,13H,12,14H2,1-4H3,(H,27,28,31).
What are the key properties of N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 509.40 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19445215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).