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

C21H21BrN4O2 — CID 27781334

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H21BrN4O2/c1-13-11-16(22)9-10-18(13)24-19(27)12-23-21(28)20-14(2)25-26(15(20)3)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3,(H,23,28)(H,24,27)
InChIKeySDHSMFRIXQVAJT-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.93
Rot. Bonds5

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

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 27781334) 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]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
PubChem CID27781334
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H21BrN4O2/c1-13-11-16(22)9-10-18(13)24-19(27)12-23-21(28)20-14(2)25-26(15(20)3)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3,(H,23,28)(H,24,27)
InChIKeySDHSMFRIXQVAJT-UHFFFAOYSA-N
XLogP3.93
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-phenylimidazole-4-carboxamide
CID 17437537
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 26070999
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 27781347
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 9209660
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 27781619
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide
CID 55757786
3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide
CID 13170727
1-benzyl-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34400540
2-benzamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]benzamide
CID 26549746
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 27781463

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (CID 27781334) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is SDHSMFRIXQVAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-13-11-16(22)9-10-18(13)24-19(27)12-23-21(28)20-14(2)25-26(15(20)3)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 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]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 27781334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).