3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide

C23H22BrN5O — CID 19282558

IUPAC3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C23H22BrN5O/c1-16-22(17(2)29(27-16)21-9-4-3-5-10-21)13-25-23(30)19-8-6-7-18(11-19)14-28-15-20(24)12-26-28/h3-12,15H,13-14H2,1-2H3,(H,25,30)
InChIKeyHPUWSIZPNSGTCR-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.43
Rot. Bonds6

About 3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide

3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide (PubChem CID 19282558) has the molecular formula C23H22BrN5O and a molecular weight of 464.37 g/mol. Its IUPAC name is 3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide
PubChem CID19282558
Molecular FormulaC23H22BrN5O
Molecular Weight464.37 g/mol
Exact Mass463.10
IUPAC Name3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C23H22BrN5O/c1-16-22(17(2)29(27-16)21-9-4-3-5-10-21)13-25-23(30)19-8-6-7-18(11-19)14-28-15-20(24)12-26-28/h3-12,15H,13-14H2,1-2H3,(H,25,30)
InChIKeyHPUWSIZPNSGTCR-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

3-[(4-bromopyrazol-1-yl)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282362
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19282420
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290716
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330938
3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide
CID 19282537
5,6-dichloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 134013910
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoro-4-methylbenzamide
CID 8531507
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(ethylsulfamoyl)benzamide
CID 134034024
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxy-4-methylbenzamide
CID 8531518
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19282521
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19282557
3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346457

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide (CID 19282558) is 3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(Cn2cc(Br)cn2)c1.
What is the InChIKey of 3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide?
The InChIKey is HPUWSIZPNSGTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O/c1-16-22(17(2)29(27-16)21-9-4-3-5-10-21)13-25-23(30)19-8-6-7-18(11-19)14-28-15-20(24)12-26-28/h3-12,15H,13-14H2,1-2H3,(H,25,30).
What are the key properties of 3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide?
3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)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 3-[(4-bromopyrazol-1-yl)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 19282558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).