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

C22H17BrClFN4O3 — CID 19443749

IUPACN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)c1COc1ccc(Cl)cc1
InChIInChI=1S/C22H17BrClFN4O3/c1-13-18(12-31-17-8-4-15(24)5-9-17)20(28-32-13)22(30)26-21-19(23)11-29(27-21)10-14-2-6-16(25)7-3-14/h2-9,11H,10,12H2,1H3,(H,26,27,30)
InChIKeyKHUXKPYZCKIQEW-UHFFFAOYSA-N
MW519.76 g/mol
LogP5.61
Rot. Bonds7

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

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19443749) has the molecular formula C22H17BrClFN4O3 and a molecular weight of 519.76 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19443749
Molecular FormulaC22H17BrClFN4O3
Molecular Weight519.76 g/mol
Exact Mass518.02
IUPAC NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)c1COc1ccc(Cl)cc1
InChIInChI=1S/C22H17BrClFN4O3/c1-13-18(12-31-17-8-4-15(24)5-9-17)20(28-32-13)22(30)26-21-19(23)11-29(27-21)10-14-2-6-16(25)7-3-14/h2-9,11H,10,12H2,1H3,(H,26,27,30)
InChIKeyKHUXKPYZCKIQEW-UHFFFAOYSA-N
XLogP5.61
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19492405
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490255
4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445428
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-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-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445393
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-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19441945
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19486232
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-[(3-methylphenyl)methyl]pyrazol-3-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445215

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19443749) is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)c1COc1ccc(Cl)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is KHUXKPYZCKIQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClFN4O3/c1-13-18(12-31-17-8-4-15(24)5-9-17)20(28-32-13)22(30)26-21-19(23)11-29(27-21)10-14-2-6-16(25)7-3-14/h2-9,11H,10,12H2,1H3,(H,26,27,30).
What are the key properties of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 519.76 g/mol, XLogP of 5.61, 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-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19443749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).