2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide

C27H34BrN5O3 — CID 4233725

IUPAC2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C27H34BrN5O3/c1-19-11-13-20(14-12-19)33-24(17-23(31-33)27(2,3)4)30-25(34)18-32(15-8-16-36-5)26(35)29-22-10-7-6-9-21(22)28/h6-7,9-14,17H,8,15-16,18H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyRYKGHQRWDQSAAR-UHFFFAOYSA-N
MW556.51 g/mol
LogP5.75
Rot. Bonds9

About 2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide

2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide (PubChem CID 4233725) has the molecular formula C27H34BrN5O3 and a molecular weight of 556.51 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
PubChem CID4233725
Molecular FormulaC27H34BrN5O3
Molecular Weight556.51 g/mol
Exact Mass555.18
IUPAC Name2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
SMILESCOCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C27H34BrN5O3/c1-19-11-13-20(14-12-19)33-24(17-23(31-33)27(2,3)4)30-25(34)18-32(15-8-16-36-5)26(35)29-22-10-7-6-9-21(22)28/h6-7,9-14,17H,8,15-16,18H2,1-5H3,(H,29,35)(H,30,34)
InChIKeyRYKGHQRWDQSAAR-UHFFFAOYSA-N
XLogP5.75
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]acetamide
CID 4233561
2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 4207257
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]acetamide
CID 42734902
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]acetamide
CID 4551609
2-[acetyl(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 42735042
2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 1067209
2-[(2-bromophenyl)carbamoyl-propylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 4540271
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42734900
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-(3-methylphenyl)pyrazol-5-yl]-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 4990794
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]acetamide
CID 1052783
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42734899

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide (CID 4233725) is 2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide is COCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide?
The InChIKey is RYKGHQRWDQSAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN5O3/c1-19-11-13-20(14-12-19)33-24(17-23(31-33)27(2,3)4)30-25(34)18-32(15-8-16-36-5)26(35)29-22-10-7-6-9-21(22)28/h6-7,9-14,17H,8,15-16,18H2,1-5H3,(H,29,35)(H,30,34).
What are the key properties of 2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide?
2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 556.51 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 4233725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).