3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

C27H25BrN4O3 — CID 3642059

IUPAC3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C27H25BrN4O3/c1-35-16-15-31(27(34)21-11-8-12-22(28)17-21)19-26(33)29-25-18-24(20-9-4-2-5-10-20)30-32(25)23-13-6-3-7-14-23/h2-14,17-18H,15-16,19H2,1H3,(H,29,33)
InChIKeyAPEZIDQBLXGHET-UHFFFAOYSA-N
MW533.43 g/mol
LogP5.03
Rot. Bonds9

About 3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 3642059) has the molecular formula C27H25BrN4O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is 3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
PubChem CID3642059
Molecular FormulaC27H25BrN4O3
Molecular Weight533.43 g/mol
Exact Mass532.11
IUPAC Name3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C27H25BrN4O3/c1-35-16-15-31(27(34)21-11-8-12-22(28)17-21)19-26(33)29-25-18-24(20-9-4-2-5-10-20)30-32(25)23-13-6-3-7-14-23/h2-14,17-18H,15-16,19H2,1H3,(H,29,33)
InChIKeyAPEZIDQBLXGHET-UHFFFAOYSA-N
XLogP5.03
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US12409171, Name RG-0014039
CID 155424282
N-(1-(3-bromophenyl)-3-phenyl-1H-pyrazol-3-yl)benzamide
CID 11676072
N-(1-(2-bromophenyl)-3-phenyl)-1H-pyrazol-3-yl)benzamide
CID 11683159
N-(2-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzylamino)-2-oxoethyl)benzamide
CID 49862334
3-bromo-N-(1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)benzamide
CID 135753081
1-(4-Bromophenyl)-3-[(1,3-diphenylpyrazol-5-yl)amino]prop-2-en-1-one
CID 164615711
US10323022, Example 554
CID 71041577
N-(4-bromo-3-methyl-1-phenylpyrazol-5-yl)benzamide
CID 2316277
N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
CID 2319682
2-bromo-N-{4-[(4-methylpiperazin-1-yl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}benzamide
CID 1284337
N-(4-acetylphenyl)-2-[1-(4-ethylphenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetamide
CID 16026279
2-bromo-N-[3-(2-fluorophenyl)-1-phenyl-1H-pyrazol-5-yl]benzamide
CID 16030765

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 3642059) is 3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is APEZIDQBLXGHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O3/c1-35-16-15-31(27(34)21-11-8-12-22(28)17-21)19-26(33)29-25-18-24(20-9-4-2-5-10-20)30-32(25)23-13-6-3-7-14-23/h2-14,17-18H,15-16,19H2,1H3,(H,29,33).
What are the key properties of 3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 533.43 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 3642059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).