2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide

C22H33N5O3S — CID 55415091

IUPAC2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H33N5O3S/c1-16(2)15-27-18(4)21(17(3)24-27)14-22(28)23-19-6-8-20(9-7-19)31(29,30)26-12-10-25(5)11-13-26/h6-9,16H,10-15H2,1-5H3,(H,23,28)
InChIKeyBYVJUFKQIUZCEI-UHFFFAOYSA-N
MW447.61 g/mol
LogP2.27
Rot. Bonds7

About 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide (PubChem CID 55415091) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
PubChem CID55415091
Molecular FormulaC22H33N5O3S
Molecular Weight447.61 g/mol
Exact Mass447.23
IUPAC Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H33N5O3S/c1-16(2)15-27-18(4)21(17(3)24-27)14-22(28)23-19-6-8-20(9-7-19)31(29,30)26-12-10-25(5)11-13-26/h6-9,16H,10-15H2,1-5H3,(H,23,28)
InChIKeyBYVJUFKQIUZCEI-UHFFFAOYSA-N
XLogP2.27
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 55413518
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 55427343
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27563014
5-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-methylbenzoic acid
CID 119255166
N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 46598351
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 37121216
N-(3-acetylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 9078844
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[3-[(dimethylamino)methyl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 86932013
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 120566565
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpropanamide
CID 55395035

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide (CID 55415091) is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide is Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The InChIKey is BYVJUFKQIUZCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3S/c1-16(2)15-27-18(4)21(17(3)24-27)14-22(28)23-19-6-8-20(9-7-19)31(29,30)26-12-10-25(5)11-13-26/h6-9,16H,10-15H2,1-5H3,(H,23,28).
What are the key properties of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide has a molecular weight of 447.61 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 55415091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).