4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide

C20H22BrN5O — CID 55692811

IUPAC4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
SMILESCc1nn(-c2ccc(C(=O)NCc3cccnc3N(C)C)cc2)c(C)c1Br
InChIInChI=1S/C20H22BrN5O/c1-13-18(21)14(2)26(24-13)17-9-7-15(8-10-17)20(27)23-12-16-6-5-11-22-19(16)25(3)4/h5-11H,12H2,1-4H3,(H,23,27)
InChIKeyBIIJVNPTRJGTOR-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.64
Rot. Bonds5

About 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide (PubChem CID 55692811) has the molecular formula C20H22BrN5O and a molecular weight of 428.33 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
PubChem CID55692811
Molecular FormulaC20H22BrN5O
Molecular Weight428.33 g/mol
Exact Mass427.10
IUPAC Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
SMILESCc1nn(-c2ccc(C(=O)NCc3cccnc3N(C)C)cc2)c(C)c1Br
InChIInChI=1S/C20H22BrN5O/c1-13-18(21)14(2)26(24-13)17-9-7-15(8-10-17)20(27)23-12-16-6-5-11-22-19(16)25(3)4/h5-11H,12H2,1-4H3,(H,23,27)
InChIKeyBIIJVNPTRJGTOR-UHFFFAOYSA-N
XLogP3.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 87041619
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-methoxy-4-methylbenzamide
CID 42195214
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55692837
3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid
CID 119233026
N'-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]pyridine-2-carbohydrazide
CID 55617066
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55692569
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-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55953250
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 55606385
4-(cyclopropylsulfamoyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
CID 55692896
4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
CID 46455109
2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-propylamino]acetic acid
CID 119205381

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide (CID 55692811) is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide is Cc1nn(-c2ccc(C(=O)NCc3cccnc3N(C)C)cc2)c(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide?
The InChIKey is BIIJVNPTRJGTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O/c1-13-18(21)14(2)26(24-13)17-9-7-15(8-10-17)20(27)23-12-16-6-5-11-22-19(16)25(3)4/h5-11H,12H2,1-4H3,(H,23,27).
What are the key properties of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide?
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide has a molecular weight of 428.33 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 55692811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).