4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide

C20H17BrN6O — CID 112835326

IUPAC4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide
SMILESCc1nn(-c2ccc(C(=O)Nc3ccccc3-n3ccnn3)cc2)c(C)c1Br
InChIInChI=1S/C20H17BrN6O/c1-13-19(21)14(2)27(24-13)16-9-7-15(8-10-16)20(28)23-17-5-3-4-6-18(17)26-12-11-22-25-26/h3-12H,1-2H3,(H,23,28)
InChIKeyRBIXYWKNPNSTHG-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.08
Rot. Bonds4

About 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide (PubChem CID 112835326) has the molecular formula C20H17BrN6O and a molecular weight of 437.30 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide
PubChem CID112835326
Molecular FormulaC20H17BrN6O
Molecular Weight437.30 g/mol
Exact Mass436.06
IUPAC Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide
SMILESCc1nn(-c2ccc(C(=O)Nc3ccccc3-n3ccnn3)cc2)c(C)c1Br
InChIInChI=1S/C20H17BrN6O/c1-13-19(21)14(2)27(24-13)16-9-7-15(8-10-16)20(28)23-17-5-3-4-6-18(17)26-12-11-22-25-26/h3-12H,1-2H3,(H,23,28)
InChIKeyRBIXYWKNPNSTHG-UHFFFAOYSA-N
XLogP4.08
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-2-hydroxybenzoate
CID 56543320
N-[2-(triazol-1-yl)phenyl]pyridazine-4-carboxamide
CID 75448348
2-bromo-N-[2-(triazol-1-yl)phenyl]furan-3-carboxamide
CID 106853061
N'-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]pyridine-2-carbohydrazide
CID 55617066
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2,4-dimethoxyphenyl)benzamide
CID 55604797
N-(5-acetamido-2-fluorophenyl)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzamide
CID 55608701
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-2-pyridinyl)benzamide
CID 51130450
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(propanoylamino)phenyl]benzamide
CID 55787983
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(triazol-1-yl)phenyl]benzamide
CID 112835248
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-3-(2-methylphenyl)urea
CID 35281169
N-(4-acetamido-3-chlorophenyl)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzamide
CID 46408440
4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(triazol-1-yl)phenyl]benzamide
CID 112827708

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide?
The IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide (CID 112835326) is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide?
The canonical SMILES for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide is Cc1nn(-c2ccc(C(=O)Nc3ccccc3-n3ccnn3)cc2)c(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide?
The InChIKey is RBIXYWKNPNSTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6O/c1-13-19(21)14(2)27(24-13)16-9-7-15(8-10-16)20(28)23-17-5-3-4-6-18(17)26-12-11-22-25-26/h3-12H,1-2H3,(H,23,28).
What are the key properties of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide?
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide has a molecular weight of 437.30 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(triazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 112835326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).