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

C23H20BrClN4O3 — CID 19443449

IUPACN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)c3noc(C)c3COc3ccccc3Cl)n2)cc1
InChIInChI=1S/C23H20BrClN4O3/c1-14-7-9-16(10-8-14)11-29-12-18(24)22(27-29)26-23(30)21-17(15(2)32-28-21)13-31-20-6-4-3-5-19(20)25/h3-10,12H,11,13H2,1-2H3,(H,26,27,30)
InChIKeyPZGQBQMESNZDAL-UHFFFAOYSA-N
MW515.80 g/mol
LogP5.78
Rot. Bonds7

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

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19443449) has the molecular formula C23H20BrClN4O3 and a molecular weight of 515.80 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19443449
Molecular FormulaC23H20BrClN4O3
Molecular Weight515.80 g/mol
Exact Mass514.04
IUPAC NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)c3noc(C)c3COc3ccccc3Cl)n2)cc1
InChIInChI=1S/C23H20BrClN4O3/c1-14-7-9-16(10-8-14)11-29-12-18(24)22(27-29)26-23(30)21-17(15(2)32-28-21)13-31-20-6-4-3-5-19(20)25/h3-10,12H,11,13H2,1-2H3,(H,26,27,30)
InChIKeyPZGQBQMESNZDAL-UHFFFAOYSA-N
XLogP5.78
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.80
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-bromo-1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490664
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443444
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-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443602
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19485966
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]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488458
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19492405
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443330
N-[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444474
4-[(2-chlorophenoxy)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19443427

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19443449) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(Cn2cc(Br)c(NC(=O)c3noc(C)c3COc3ccccc3Cl)n2)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is PZGQBQMESNZDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN4O3/c1-14-7-9-16(10-8-14)11-29-12-18(24)22(27-29)26-23(30)21-17(15(2)32-28-21)13-31-20-6-4-3-5-19(20)25/h3-10,12H,11,13H2,1-2H3,(H,26,27,30).
What are the key properties of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 515.80 g/mol, XLogP of 5.78, 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-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19443449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).