3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide

C22H24BrN3O — CID 11750662

IUPAC3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C22H24BrN3O/c1-14-6-10-17(11-7-14)26-20(13-19(25-26)22(3,4)5)24-21(27)16-9-8-15(2)18(23)12-16/h6-13H,1-5H3,(H,24,27)
InChIKeyCRHGPDCTWSHWGG-UHFFFAOYSA-N
MW426.36 g/mol
LogP5.80
Rot. Bonds3

About 3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide

3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide (PubChem CID 11750662) has the molecular formula C22H24BrN3O and a molecular weight of 426.36 g/mol. Its IUPAC name is 3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide
PubChem CID11750662
Molecular FormulaC22H24BrN3O
Molecular Weight426.36 g/mol
Exact Mass425.11
IUPAC Name3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C22H24BrN3O/c1-14-6-10-17(11-7-14)26-20(13-19(25-26)22(3,4)5)24-21(27)16-9-8-15(2)18(23)12-16/h6-13H,1-5H3,(H,24,27)
InChIKeyCRHGPDCTWSHWGG-UHFFFAOYSA-N
XLogP5.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.36
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-ethylbenzamide
CID 42732616
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-methyl-3-methylsulfonylbenzamide
CID 47047157
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-methyl-4-propylbenzamide
CID 165142734
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide
CID 42732625
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730471
(4-methylphenyl) N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
CID 67091124
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-methoxyacetamide
CID 42732681
3-amino-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]propanamide
CID 119293994
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 43072206
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide
CID 46087774
2-bromo-N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-5-methoxybenzamide
CID 46088061

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide (CID 11750662) is 3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide?
The InChIKey is CRHGPDCTWSHWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O/c1-14-6-10-17(11-7-14)26-20(13-19(25-26)22(3,4)5)24-21(27)16-9-8-15(2)18(23)12-16/h6-13H,1-5H3,(H,24,27).
What are the key properties of 3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide?
3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide has a molecular weight of 426.36 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide is sourced from PubChem (CID 11750662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).