3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide

C24H27BrN4O3 — CID 42733737

IUPAC3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C)C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C24H27BrN4O3/c1-24(2,3)20-14-21(29(27-20)18-9-11-19(32-5)12-10-18)26-22(30)15-28(4)23(31)16-7-6-8-17(25)13-16/h6-14H,15H2,1-5H3,(H,26,30)
InChIKeyNPUMPRMANKTTOE-UHFFFAOYSA-N
MW499.41 g/mol
LogP4.65
Rot. Bonds6

About 3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide

3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide (PubChem CID 42733737) has the molecular formula C24H27BrN4O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is 3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide
PubChem CID42733737
Molecular FormulaC24H27BrN4O3
Molecular Weight499.41 g/mol
Exact Mass498.13
IUPAC Name3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C)C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C24H27BrN4O3/c1-24(2,3)20-14-21(29(27-20)18-9-11-19(32-5)12-10-18)26-22(30)15-28(4)23(31)16-7-6-8-17(25)13-16/h6-14H,15H2,1-5H3,(H,26,30)
InChIKeyNPUMPRMANKTTOE-UHFFFAOYSA-N
XLogP4.65
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-methylbenzamide
CID 42733710
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-methylbenzamide
CID 42733712
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide
CID 42733342
4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42733345
3-bromo-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1052200
N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 4022721
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42740757
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichloro-N-propylbenzamide
CID 3473645
2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 1067209
N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide
CID 3891628
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3,4-dimethylphenyl)carbamoyl-methylamino]acetamide
CID 1067272
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 42733329

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide (CID 42733737) is 3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C)C(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide?
The InChIKey is NPUMPRMANKTTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O3/c1-24(2,3)20-14-21(29(27-20)18-9-11-19(32-5)12-10-18)26-22(30)15-28(4)23(31)16-7-6-8-17(25)13-16/h6-14H,15H2,1-5H3,(H,26,30).
What are the key properties of 3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide?
3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide has a molecular weight of 499.41 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 42733737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).