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

C23H20Br2N4O3 — CID 19488458

IUPACN-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1cccc(OCc2c(C(=O)Nc3nn(Cc4ccc(Br)cc4)cc3Br)noc2C)c1
InChIInChI=1S/C23H20Br2N4O3/c1-14-4-3-5-18(10-14)31-13-19-15(2)32-28-21(19)23(30)26-22-20(25)12-29(27-22)11-16-6-8-17(24)9-7-16/h3-10,12H,11,13H2,1-2H3,(H,26,27,30)
InChIKeyGYLGHGCDZYBRCR-UHFFFAOYSA-N
MW560.25 g/mol
LogP5.89
Rot. Bonds7

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

N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 19488458) has the molecular formula C23H20Br2N4O3 and a molecular weight of 560.25 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
PubChem CID19488458
Molecular FormulaC23H20Br2N4O3
Molecular Weight560.25 g/mol
Exact Mass557.99
IUPAC NameN-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1cccc(OCc2c(C(=O)Nc3nn(Cc4ccc(Br)cc4)cc3Br)noc2C)c1
InChIInChI=1S/C23H20Br2N4O3/c1-14-4-3-5-18(10-14)31-13-19-15(2)32-28-21(19)23(30)26-22-20(25)12-29(27-22)11-16-6-8-17(24)9-7-16/h3-10,12H,11,13H2,1-2H3,(H,26,27,30)
InChIKeyGYLGHGCDZYBRCR-UHFFFAOYSA-N
XLogP5.89
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.25
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445215
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492740
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444474
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-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-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443449
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide
CID 19488145
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-(4-ethylphenyl)-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488250
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-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488198

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide (CID 19488458) is N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide is Cc1cccc(OCc2c(C(=O)Nc3nn(Cc4ccc(Br)cc4)cc3Br)noc2C)c1.
What is the InChIKey of N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is GYLGHGCDZYBRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2N4O3/c1-14-4-3-5-18(10-14)31-13-19-15(2)32-28-21(19)23(30)26-22-20(25)12-29(27-22)11-16-6-8-17(24)9-7-16/h3-10,12H,11,13H2,1-2H3,(H,26,27,30).
What are the key properties of N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide?
N-[4-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 560.25 g/mol, XLogP of 5.89, 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-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19488458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).