5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide

C22H16BrCl2N3O2S — CID 11533915

IUPAC5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)s3)c2C)cc1
InChIInChI=1S/C22H16BrCl2N3O2S/c1-12-20(22(29)26-14-4-6-15(30-2)7-5-14)27-28(17-8-3-13(24)11-16(17)25)21(12)18-9-10-19(23)31-18/h3-11H,1-2H3,(H,26,29)
InChIKeyWUMRFWKZEMEBAJ-UHFFFAOYSA-N
MW537.27 g/mol
LogP7.24
Rot. Bonds5

About 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide

5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 11533915) has the molecular formula C22H16BrCl2N3O2S and a molecular weight of 537.27 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
PubChem CID11533915
Molecular FormulaC22H16BrCl2N3O2S
Molecular Weight537.27 g/mol
Exact Mass534.95
IUPAC Name5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)s3)c2C)cc1
InChIInChI=1S/C22H16BrCl2N3O2S/c1-12-20(22(29)26-14-4-6-15(30-2)7-5-14)27-28(17-8-3-13(24)11-16(17)25)21(12)18-9-10-19(23)31-18/h3-11H,1-2H3,(H,26,29)
InChIKeyWUMRFWKZEMEBAJ-UHFFFAOYSA-N
XLogP7.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.27
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 23652282
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-4-methylpyrazole-3-carboxamide
CID 23652126
5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride
CID 58880293
methyl 5-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]pyridine-3-carboxylate
CID 164599702
5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1S)-1-phenylethyl]pyrazole-3-carboxamide
CID 58880344
1-(2,4-dichlorophenyl)-5-[5-(3-methoxyprop-1-ynyl)thiophen-2-yl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 25052995
N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 10886022
5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide
CID 58880336
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide
CID 177253007
2-[[1-(2-chloro-4-methylphenyl)-5-(4-methoxyphenyl)-4-methylpyrazole-3-carbonyl]amino]acetic acid
CID 24748188
1-(2,4-dichlorophenyl)-5-[5-(3-ethoxyprop-1-ynyl)thiophen-2-yl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 25052993
1-(2,4-dichlorophenyl)-N-[3,3-dimethyl-1-oxo-1-(3-oxopentan-2-ylamino)butan-2-yl]-5-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 25260694

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide (CID 11533915) is 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide is COc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)s3)c2C)cc1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is WUMRFWKZEMEBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2N3O2S/c1-12-20(22(29)26-14-4-6-15(30-2)7-5-14)27-28(17-8-3-13(24)11-16(17)25)21(12)18-9-10-19(23)31-18/h3-11H,1-2H3,(H,26,29).
What are the key properties of 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide?
5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 537.27 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 11533915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).