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

C28H36BrN5O3 — CID 4207257

IUPAC2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C28H36BrN5O3/c1-6-7-10-17-33(27(36)30-23-12-9-8-11-22(23)29)19-26(35)31-25-18-24(28(2,3)4)32-34(25)20-13-15-21(37-5)16-14-20/h8-9,11-16,18H,6-7,10,17,19H2,1-5H3,(H,30,36)(H,31,35)
InChIKeyUCFXGBOGWNSKNK-UHFFFAOYSA-N
MW570.53 g/mol
LogP6.60
Rot. Bonds10

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

2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide (PubChem CID 4207257) has the molecular formula C28H36BrN5O3 and a molecular weight of 570.53 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
PubChem CID4207257
Molecular FormulaC28H36BrN5O3
Molecular Weight570.53 g/mol
Exact Mass569.20
IUPAC Name2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
SMILESCCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C28H36BrN5O3/c1-6-7-10-17-33(27(36)30-23-12-9-8-11-22(23)29)19-26(35)31-25-18-24(28(2,3)4)32-34(25)20-13-15-21(37-5)16-14-20/h8-9,11-16,18H,6-7,10,17,19H2,1-5H3,(H,30,36)(H,31,35)
InChIKeyUCFXGBOGWNSKNK-UHFFFAOYSA-N
XLogP6.60
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.53
LogP ≤ 56.60
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

2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 1067209
2-[butyl-[(2-ethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 3925732
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-[(3-methylphenyl)carbamoyl-pentylamino]acetamide
CID 4008726
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-[pentyl-[(4-propan-2-ylphenyl)carbamoyl]amino]acetamide
CID 5137581
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[ethyl(naphthalen-1-ylcarbamoyl)amino]acetamide
CID 1067207
2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide
CID 3948788
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-pentylamino]acetamide
CID 3585122
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide
CID 5040658
2-[(2-bromophenyl)carbamoyl-propylamino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 4540271

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide (CID 4207257) is 2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide is CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide?
The InChIKey is UCFXGBOGWNSKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BrN5O3/c1-6-7-10-17-33(27(36)30-23-12-9-8-11-22(23)29)19-26(35)31-25-18-24(28(2,3)4)32-34(25)20-13-15-21(37-5)16-14-20/h8-9,11-16,18H,6-7,10,17,19H2,1-5H3,(H,30,36)(H,31,35).
What are the key properties of 2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide?
2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide has a molecular weight of 570.53 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)carbamoyl-pentylamino]-N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 4207257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).