3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide

C22H20BrN5O — CID 19346457

IUPAC3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccccc1Cn1cc(NC(=O)c2cccc(Cn3cc(Br)cn3)c2)cn1
InChIInChI=1S/C22H20BrN5O/c1-16-5-2-3-7-19(16)13-28-15-21(11-25-28)26-22(29)18-8-4-6-17(9-18)12-27-14-20(23)10-24-27/h2-11,14-15H,12-13H2,1H3,(H,26,29)
InChIKeyMEKVARDSJGCDRJ-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.50
Rot. Bonds6

About 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide

3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19346457) has the molecular formula C22H20BrN5O and a molecular weight of 450.34 g/mol. Its IUPAC name is 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID19346457
Molecular FormulaC22H20BrN5O
Molecular Weight450.34 g/mol
Exact Mass449.09
IUPAC Name3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccccc1Cn1cc(NC(=O)c2cccc(Cn3cc(Br)cn3)c2)cn1
InChIInChI=1S/C22H20BrN5O/c1-16-5-2-3-7-19(16)13-28-15-21(11-25-28)26-22(29)18-8-4-6-17(9-18)12-27-14-20(23)10-24-27/h2-11,14-15H,12-13H2,1H3,(H,26,29)
InChIKeyMEKVARDSJGCDRJ-UHFFFAOYSA-N
XLogP4.50
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340408
3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 4773923
3-[(2,3-dichlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346434
3-(1,3-dioxoisoindol-2-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346328
1-ethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 19280974
3-bromo-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336537
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19346309
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19346357
2-(4-bromopyrazol-1-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 19346460
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336255
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19404020
3-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]benzamide
CID 19403863

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide (CID 19346457) is 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide is Cc1ccccc1Cn1cc(NC(=O)c2cccc(Cn3cc(Br)cn3)c2)cn1.
What is the InChIKey of 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is MEKVARDSJGCDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O/c1-16-5-2-3-7-19(16)13-28-15-21(11-25-28)26-22(29)18-8-4-6-17(9-18)12-27-14-20(23)10-24-27/h2-11,14-15H,12-13H2,1H3,(H,26,29).
What are the key properties of 3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 450.34 g/mol, XLogP of 4.50, 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-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19346457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).