N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

C24H22BrClN4O3 — CID 19443330

IUPACN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1noc(C)c1COc1ccccc1Cl
InChIInChI=1S/C24H22BrClN4O3/c1-14-22(15(2)30(28-14)12-17-8-10-18(25)11-9-17)27-24(31)23-19(16(3)33-29-23)13-32-21-7-5-4-6-20(21)26/h4-11H,12-13H2,1-3H3,(H,27,31)
InChIKeySXVMFTJAMATWRC-UHFFFAOYSA-N
MW529.82 g/mol
LogP6.09
Rot. Bonds7

About N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19443330) has the molecular formula C24H22BrClN4O3 and a molecular weight of 529.82 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19443330
Molecular FormulaC24H22BrClN4O3
Molecular Weight529.82 g/mol
Exact Mass528.06
IUPAC NameN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1noc(C)c1COc1ccccc1Cl
InChIInChI=1S/C24H22BrClN4O3/c1-14-22(15(2)30(28-14)12-17-8-10-18(25)11-9-17)27-24(31)23-19(16(3)33-29-23)13-32-21-7-5-4-6-20(21)26/h4-11H,12-13H2,1-3H3,(H,27,31)
InChIKeySXVMFTJAMATWRC-UHFFFAOYSA-N
XLogP6.09
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.82
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443567
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19443078
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19442921
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492790
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443431
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19442901
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444227
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484160
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443449
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488198
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444981
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492523

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19443330) is N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1noc(C)c1COc1ccccc1Cl.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is SXVMFTJAMATWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN4O3/c1-14-22(15(2)30(28-14)12-17-8-10-18(25)11-9-17)27-24(31)23-19(16(3)33-29-23)13-32-21-7-5-4-6-20(21)26/h4-11H,12-13H2,1-3H3,(H,27,31).
What are the key properties of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 529.82 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19443330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).