N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide

C22H24ClN3O — CID 42730542

IUPACN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C22H24ClN3O/c1-14-9-10-18(15(2)11-14)26-20(13-19(25-26)22(3,4)5)24-21(27)16-7-6-8-17(23)12-16/h6-13H,1-5H3,(H,24,27)
InChIKeyJDIOOOHKPQQVBS-UHFFFAOYSA-N
MW381.91 g/mol
LogP5.69
Rot. Bonds3

About N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide (PubChem CID 42730542) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide
PubChem CID42730542
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC NameN-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C22H24ClN3O/c1-14-9-10-18(15(2)11-14)26-20(13-19(25-26)22(3,4)5)24-21(27)16-7-6-8-17(23)12-16/h6-13H,1-5H3,(H,24,27)
InChIKeyJDIOOOHKPQQVBS-UHFFFAOYSA-N
XLogP5.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide
CID 42730580
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730526
N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide
CID 24720499
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 42731321
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 3965671
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 3434063
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-methylamino]acetamide
CID 1056603
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2-(4-chlorophenoxy)acetyl]amino]acetamide
CID 1062038
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide
CID 1056484
N-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-2-(methylamino)acetamide
CID 119733627
4-butyl-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]benzamide
CID 42730573
3-chloro-N-(3-methylphenyl)benzamide
CID 722373

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide?
The IUPAC name of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide (CID 42730542) is N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide?
The canonical SMILES for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2cccc(Cl)c2)c(C)c1.
What is the InChIKey of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide?
The InChIKey is JDIOOOHKPQQVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-14-9-10-18(15(2)11-14)26-20(13-19(25-26)22(3,4)5)24-21(27)16-7-6-8-17(23)12-16/h6-13H,1-5H3,(H,24,27).
What are the key properties of N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide?
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide has a molecular weight of 381.91 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide is sourced from PubChem (CID 42730542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).