3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide

C21H21Br2N3O2 — CID 23100728

IUPAC3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Cc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C21H21Br2N3O2/c1-12-17(13(2)26(3)25-12)9-14-5-7-16(8-6-14)24-21(27)18-10-15(22)11-19(23)20(18)28-4/h5-8,10-11H,9H2,1-4H3,(H,24,27)
InChIKeyQWYRCAQVBBUJDR-UHFFFAOYSA-N
MW507.23 g/mol
LogP5.41
Rot. Bonds5

About 3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide

3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide (PubChem CID 23100728) has the molecular formula C21H21Br2N3O2 and a molecular weight of 507.23 g/mol. Its IUPAC name is 3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
PubChem CID23100728
Molecular FormulaC21H21Br2N3O2
Molecular Weight507.23 g/mol
Exact Mass505.00
IUPAC Name3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Cc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C21H21Br2N3O2/c1-12-17(13(2)26(3)25-12)9-14-5-7-16(8-6-14)24-21(27)18-10-15(22)11-19(23)20(18)28-4/h5-8,10-11H,9H2,1-4H3,(H,24,27)
InChIKeyQWYRCAQVBBUJDR-UHFFFAOYSA-N
XLogP5.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.23
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dibromo-N-[4-[(3,5-dibromo-2-methoxybenzoyl)amino]phenyl]-2-methoxybenzamide
CID 5142163
5-chloro-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]naphthalene-1-carboxamide
CID 19631270
2,2-dimethyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]propanamide
CID 959383
3,5-dibromo-2-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3448636
2-methyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]propanamide
CID 959378
3-iodo-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
CID 22781791
3-propan-2-yloxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide
CID 19629323
3,5-dibromo-N-[4-[(2R)-butan-2-yl]phenyl]-2-methoxybenzamide
CID 26019445
N-(4-acetamidophenyl)-5-bromo-2-methoxy-3-methylbenzamide
CID 5153550
3-methyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]butanamide
CID 959379
4-[(5-bromo-2-methoxy-3-methylbenzoyl)amino]benzoic acid
CID 28674729
4-methyl-N-[[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]carbamothioyl]benzamide
CID 19630327

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide?
The IUPAC name of 3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide (CID 23100728) is 3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide?
The canonical SMILES for 3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide is COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Cc2c(C)nn(C)c2C)cc1.
What is the InChIKey of 3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide?
The InChIKey is QWYRCAQVBBUJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2N3O2/c1-12-17(13(2)26(3)25-12)9-14-5-7-16(8-6-14)24-21(27)18-10-15(22)11-19(23)20(18)28-4/h5-8,10-11H,9H2,1-4H3,(H,24,27).
What are the key properties of 3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide?
3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide has a molecular weight of 507.23 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-methoxy-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 23100728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).