4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide

C23H22BrN5O — CID 55953250

IUPAC4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1nn(-c2ccc(C(=O)NCc3cccc(Cn4cccn4)c3)cc2)c(C)c1Br
InChIInChI=1S/C23H22BrN5O/c1-16-22(24)17(2)29(27-16)21-9-7-20(8-10-21)23(30)25-14-18-5-3-6-19(13-18)15-28-12-4-11-26-28/h3-13H,14-15H2,1-2H3,(H,25,30)
InChIKeyWRLPUHWFOJZLHB-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.43
Rot. Bonds6

About 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 55953250) has the molecular formula C23H22BrN5O and a molecular weight of 464.37 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID55953250
Molecular FormulaC23H22BrN5O
Molecular Weight464.37 g/mol
Exact Mass463.10
IUPAC Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESCc1nn(-c2ccc(C(=O)NCc3cccc(Cn4cccn4)c3)cc2)c(C)c1Br
InChIInChI=1S/C23H22BrN5O/c1-16-22(24)17(2)29(27-16)21-9-7-20(8-10-21)23(30)25-14-18-5-3-6-19(13-18)15-28-12-4-11-26-28/h3-13H,14-15H2,1-2H3,(H,25,30)
InChIKeyWRLPUHWFOJZLHB-UHFFFAOYSA-N
XLogP4.43
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(diethylaminomethyl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55953894
4-bromo-2-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55953897
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 87041619
2-(3-bromo-2-methylindol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55953512
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
CID 55692811
ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate
CID 56558959
3-(propylsulfonylamino)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55954530
3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide
CID 19282558
2-tert-butyl-4-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 49025395
4-(pyrazol-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 18136267
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 55606385
N-[(2-methoxy-4-pyridinyl)methyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 47019691

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide (CID 55953250) is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide is Cc1nn(-c2ccc(C(=O)NCc3cccc(Cn4cccn4)c3)cc2)c(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is WRLPUHWFOJZLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O/c1-16-22(24)17(2)29(27-16)21-9-7-20(8-10-21)23(30)25-14-18-5-3-6-19(13-18)15-28-12-4-11-26-28/h3-13H,14-15H2,1-2H3,(H,25,30).
What are the key properties of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 464.37 g/mol, XLogP of 4.43, 6 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-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 55953250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).