N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide

C21H22BrFN4O2 — CID 24815398

IUPACN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide
SMILESCOc1ccc(NC(=O)CNCCc2ccccc2F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C21H22BrFN4O2/c1-27-21(17(22)12-25-27)16-11-15(7-8-19(16)29-2)26-20(28)13-24-10-9-14-5-3-4-6-18(14)23/h3-8,11-12,24H,9-10,13H2,1-2H3,(H,26,28)
InChIKeyQOZPLLUBYJTVSB-UHFFFAOYSA-N
MW461.34 g/mol
LogP3.77
Rot. Bonds8

About N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide

N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide (PubChem CID 24815398) has the molecular formula C21H22BrFN4O2 and a molecular weight of 461.34 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide
PubChem CID24815398
Molecular FormulaC21H22BrFN4O2
Molecular Weight461.34 g/mol
Exact Mass460.09
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide
SMILESCOc1ccc(NC(=O)CNCCc2ccccc2F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C21H22BrFN4O2/c1-27-21(17(22)12-25-27)16-11-15(7-8-19(16)29-2)26-20(28)13-24-10-9-14-5-3-4-6-18(14)23/h3-8,11-12,24H,9-10,13H2,1-2H3,(H,26,28)
InChIKeyQOZPLLUBYJTVSB-UHFFFAOYSA-N
XLogP3.77
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 53.77
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

Nelotanserin
CID 11683556
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,5-difluoro-phenyl)urea
CID 11154832
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-ethoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11166827
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11247569
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-cyano-phenyl)-urea
CID 11258838
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-bromo-phenyl)-urea
CID 11294575
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-trifluoromethyl-phenyl)urea
CID 11374796
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-Chloro-phenyl)-urea
CID 11453346
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-3-(2,4-difluorophenyl)urea
CID 11497283
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-Chloro-3-trifluoromethyl-phenyl)-urea
CID 11519011
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2-fluoro-phenyl)-urea
CID 11531833
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-fluoro-phenyl)-urea
CID 11567937

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide (CID 24815398) is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide is COc1ccc(NC(=O)CNCCc2ccccc2F)cc1-c1c(Br)cnn1C.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide?
The InChIKey is QOZPLLUBYJTVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O2/c1-27-21(17(22)12-25-27)16-11-15(7-8-19(16)29-2)26-20(28)13-24-10-9-14-5-3-4-6-18(14)23/h3-8,11-12,24H,9-10,13H2,1-2H3,(H,26,28).
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide?
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide has a molecular weight of 461.34 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide is sourced from PubChem (CID 24815398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).