2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide

C25H30BrN5O3 — CID 1067209

IUPAC2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C25H30BrN5O3/c1-6-30(24(33)27-20-10-8-7-9-19(20)26)16-23(32)28-22-15-21(25(2,3)4)29-31(22)17-11-13-18(34-5)14-12-17/h7-15H,6,16H2,1-5H3,(H,27,33)(H,28,32)
InChIKeyVGMPHBXWYMRHQE-UHFFFAOYSA-N
MW528.45 g/mol
LogP5.43
Rot. Bonds7

About 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide

2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide (PubChem CID 1067209) has the molecular formula C25H30BrN5O3 and a molecular weight of 528.45 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
PubChem CID1067209
Molecular FormulaC25H30BrN5O3
Molecular Weight528.45 g/mol
Exact Mass527.15
IUPAC Name2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
SMILESCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C25H30BrN5O3/c1-6-30(24(33)27-20-10-8-7-9-19(20)26)16-23(32)28-22-15-21(25(2,3)4)29-31(22)17-11-13-18(34-5)14-12-17/h7-15H,6,16H2,1-5H3,(H,27,33)(H,28,32)
InChIKeyVGMPHBXWYMRHQE-UHFFFAOYSA-N
XLogP5.43
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.45
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 4207257
2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 1052803
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[ethyl(naphthalen-1-ylcarbamoyl)amino]acetamide
CID 1067207
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]acetamide
CID 1052783
2-[butyl-[(2-ethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 3925732
2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 4233725
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]acetamide
CID 1052648
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(4-chlorophenyl)carbamoyl-ethylamino]acetamide
CID 42734079
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 42734072
2-[(2-bromophenyl)carbamoyl-propylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 4540271
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylpentanamide
CID 42733647
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3931318

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide (CID 1067209) is 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide is CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide?
The InChIKey is VGMPHBXWYMRHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O3/c1-6-30(24(33)27-20-10-8-7-9-19(20)26)16-23(32)28-22-15-21(25(2,3)4)29-31(22)17-11-13-18(34-5)14-12-17/h7-15H,6,16H2,1-5H3,(H,27,33)(H,28,32).
What are the key properties of 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide?
2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide has a molecular weight of 528.45 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 1067209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).