N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide

C22H23BrClN3O2 — CID 19458527

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide
SMILESCc1cc(OCc2ccc(C(=O)N(C)Cc3c(Br)cnn3C)cc2)cc(C)c1Cl
InChIInChI=1S/C22H23BrClN3O2/c1-14-9-18(10-15(2)21(14)24)29-13-16-5-7-17(8-6-16)22(28)26(3)12-20-19(23)11-25-27(20)4/h5-11H,12-13H2,1-4H3
InChIKeyYZZSLDIOGUZZEX-UHFFFAOYSA-N
MW476.80 g/mol
LogP5.30
Rot. Bonds6

About N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide (PubChem CID 19458527) has the molecular formula C22H23BrClN3O2 and a molecular weight of 476.80 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide
PubChem CID19458527
Molecular FormulaC22H23BrClN3O2
Molecular Weight476.80 g/mol
Exact Mass475.07
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide
SMILESCc1cc(OCc2ccc(C(=O)N(C)Cc3c(Br)cnn3C)cc2)cc(C)c1Cl
InChIInChI=1S/C22H23BrClN3O2/c1-14-9-18(10-15(2)21(14)24)29-13-16-5-7-17(8-6-16)22(28)26(3)12-20-19(23)11-25-27(20)4/h5-11H,12-13H2,1-4H3
InChIKeyYZZSLDIOGUZZEX-UHFFFAOYSA-N
XLogP5.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19458380
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19452202
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide
CID 19460406
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(3,4-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19481755
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-[(4-chlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19458444
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19458540
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide
CID 19460385
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19502981
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 19458387
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19458602
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454365
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2,5-trimethylbenzamide
CID 19458548

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide (CID 19458527) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide is Cc1cc(OCc2ccc(C(=O)N(C)Cc3c(Br)cnn3C)cc2)cc(C)c1Cl.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide?
The InChIKey is YZZSLDIOGUZZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN3O2/c1-14-9-18(10-15(2)21(14)24)29-13-16-5-7-17(8-6-16)22(28)26(3)12-20-19(23)11-25-27(20)4/h5-11H,12-13H2,1-4H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide has a molecular weight of 476.80 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide is sourced from PubChem (CID 19458527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).