N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide

C21H21BrN4O2 — CID 55757786

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc(C)n(-c2ccccc2)n1
InChIInChI=1S/C21H21BrN4O2/c1-14-11-16(22)9-10-18(14)23-20(27)13-25(3)21(28)19-12-15(2)26(24-19)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeyRCLQLZOHHSGHKB-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.96
Rot. Bonds5

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide (PubChem CID 55757786) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide
PubChem CID55757786
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc(C)n(-c2ccccc2)n1
InChIInChI=1S/C21H21BrN4O2/c1-14-11-16(22)9-10-18(14)23-20(27)13-25(3)21(28)19-12-15(2)26(24-19)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeyRCLQLZOHHSGHKB-UHFFFAOYSA-N
XLogP3.96
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethylimidazo[1,2-a]pyridine-2-carboxamide
CID 27761624
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 8698305
N-(2,4-dibromophenyl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 78884016
N-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 9428744
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 27781334
3-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylpropanamide
CID 16583098
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,2,3-trimethylbenzamide
CID 26904815
5-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-chloro-N-methylbenzamide
CID 26904812
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 27761650
N-ethyl-5-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-phenylpyrazole-3-carboxamide
CID 55754631
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
2-bromo-N-[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzamide
CID 27761796

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide (CID 55757786) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc(C)n(-c2ccccc2)n1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide?
The InChIKey is RCLQLZOHHSGHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-14-11-16(22)9-10-18(14)23-20(27)13-25(3)21(28)19-12-15(2)26(24-19)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,27).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 55757786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).