2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide

C21H30BrN5O2 — CID 42740614

IUPAC2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
SMILESCC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)Nc1ccccc1Br
InChIInChI=1S/C21H30BrN5O2/c1-14(2)12-27(20(29)23-16-10-8-7-9-15(16)22)13-19(28)24-18-11-17(21(3,4)5)25-26(18)6/h7-11,14H,12-13H2,1-6H3,(H,23,29)(H,24,28)
InChIKeyKCUPCRPECLKDHG-UHFFFAOYSA-N
MW464.41 g/mol
LogP4.61
Rot. Bonds6

About 2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide

2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide (PubChem CID 42740614) has the molecular formula C21H30BrN5O2 and a molecular weight of 464.41 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
PubChem CID42740614
Molecular FormulaC21H30BrN5O2
Molecular Weight464.41 g/mol
Exact Mass463.16
IUPAC Name2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
SMILESCC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)Nc1ccccc1Br
InChIInChI=1S/C21H30BrN5O2/c1-14(2)12-27(20(29)23-16-10-8-7-9-15(16)22)13-19(28)24-18-11-17(21(3,4)5)25-26(18)6/h7-11,14H,12-13H2,1-6H3,(H,23,29)(H,24,28)
InChIKeyKCUPCRPECLKDHG-UHFFFAOYSA-N
XLogP4.61
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 1052803
N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 42733896
2-bromo-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42740459
2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 1067209
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1056521
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42740698
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 42734072
2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3631284
2-[(2-bromophenyl)carbamoyl-propylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 4540271
2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 1062328
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42740697
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3514436

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide?
The IUPAC name of 2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide (CID 42740614) is 2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide?
The canonical SMILES for 2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide is CC(C)CN(CC(=O)Nc1cc(C(C)(C)C)nn1C)C(=O)Nc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide?
The InChIKey is KCUPCRPECLKDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN5O2/c1-14(2)12-27(20(29)23-16-10-8-7-9-15(16)22)13-19(28)24-18-11-17(21(3,4)5)25-26(18)6/h7-11,14H,12-13H2,1-6H3,(H,23,29)(H,24,28).
What are the key properties of 2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide?
2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide has a molecular weight of 464.41 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide is sourced from PubChem (CID 42740614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).