N-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

C21H22BrN3O — CID 9428744

IUPACN-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
SMILESCc1cc(Br)ccc1NC(=O)CCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H22BrN3O/c1-14-13-17(22)9-11-20(14)23-21(26)12-10-19-15(2)24-25(16(19)3)18-7-5-4-6-8-18/h4-9,11,13H,10,12H2,1-3H3,(H,23,26)
InChIKeyUGPCNECMYLVEFS-UHFFFAOYSA-N
MW412.33 g/mol
LogP5.13
Rot. Bonds5

About N-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

N-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide (PubChem CID 9428744) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
PubChem CID9428744
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC NameN-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
SMILESCc1cc(Br)ccc1NC(=O)CCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H22BrN3O/c1-14-13-17(22)9-11-20(14)23-21(26)12-10-19-15(2)24-25(16(19)3)18-7-5-4-6-8-18/h4-9,11,13H,10,12H2,1-3H3,(H,23,26)
InChIKeyUGPCNECMYLVEFS-UHFFFAOYSA-N
XLogP5.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 27781334
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-fluorophenyl)propanamide
CID 9403845
N-(3-chloro-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 9403949
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
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3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 9398948
N-(3,5-dichloro-2-pyridinyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 35330902
N-(2,3-dihydro-1H-inden-5-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 9141969
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide
CID 55757786
N-(4-bromo-2-methylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24665858
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9399075
N-(4-bromo-2-methylphenyl)-3-(N-ethylanilino)propanamide
CID 109036567
3-[benzyl(methyl)amino]-N-(4-bromo-2-methylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide (CID 9428744) is N-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide is Cc1cc(Br)ccc1NC(=O)CCc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The InChIKey is UGPCNECMYLVEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-14-13-17(22)9-11-20(14)23-21(26)12-10-19-15(2)24-25(16(19)3)18-7-5-4-6-8-18/h4-9,11,13H,10,12H2,1-3H3,(H,23,26).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
N-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide has a molecular weight of 412.33 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 9428744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).