N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C22H22BrClN4O2 — CID 27781347

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NCC(=O)Nc3ccc(Br)cc3C)c2Cl)cc1
InChIInChI=1S/C22H22BrClN4O2/c1-13-4-6-16(7-5-13)12-28-21(24)20(15(3)27-28)22(30)25-11-19(29)26-18-9-8-17(23)10-14(18)2/h4-10H,11-12H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyHPKWNVOJRJMHNY-UHFFFAOYSA-N
MW489.80 g/mol
LogP4.64
Rot. Bonds6

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 27781347) has the molecular formula C22H22BrClN4O2 and a molecular weight of 489.80 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID27781347
Molecular FormulaC22H22BrClN4O2
Molecular Weight489.80 g/mol
Exact Mass488.06
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NCC(=O)Nc3ccc(Br)cc3C)c2Cl)cc1
InChIInChI=1S/C22H22BrClN4O2/c1-13-4-6-16(7-5-13)12-28-21(24)20(15(3)27-28)22(30)25-11-19(29)26-18-9-8-17(23)10-14(18)2/h4-10H,11-12H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyHPKWNVOJRJMHNY-UHFFFAOYSA-N
XLogP4.64
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.80
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 46551079
N-(4-acetamido-3-methylphenyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 46550260
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 27781334
5-chloro-N-[(4-chlorophenyl)methyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26911967
5-chloro-3-methyl-N-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26313221
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(2-methylpropanoylamino)ethyl]pyrazole-4-carboxamide
CID 31365143
5-chloro-N-(5-chloro-2-hydroxyphenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 56581250
5-chloro-N-(3-hydroxybutyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 111429075
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 27781463
methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 46514721
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 27781558

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 27781347) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)NCC(=O)Nc3ccc(Br)cc3C)c2Cl)cc1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is HPKWNVOJRJMHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4O2/c1-13-4-6-16(7-5-13)12-28-21(24)20(15(3)27-28)22(30)25-11-19(29)26-18-9-8-17(23)10-14(18)2/h4-10H,11-12H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 489.80 g/mol, XLogP of 4.64, 6 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]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 27781347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).