N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide

C22H21BrN4O2 — CID 118557394

IUPACN-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
SMILESCc1ccc(Cc2cc(C(=O)NC3CCc4ccc(Br)cc4NC3=O)n[nH]2)cc1
InChIInChI=1S/C22H21BrN4O2/c1-13-2-4-14(5-3-13)10-17-12-20(27-26-17)22(29)24-18-9-7-15-6-8-16(23)11-19(15)25-21(18)28/h2-6,8,11-12,18H,7,9-10H2,1H3,(H,24,29)(H,25,28)(H,26,27)
InChIKeyOPIHFMACQTXKRH-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.75
Rot. Bonds4

About N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide

N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 118557394) has the molecular formula C22H21BrN4O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
PubChem CID118557394
Molecular FormulaC22H21BrN4O2
Molecular Weight453.34 g/mol
Exact Mass452.08
IUPAC NameN-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
SMILESCc1ccc(Cc2cc(C(=O)NC3CCc4ccc(Br)cc4NC3=O)n[nH]2)cc1
InChIInChI=1S/C22H21BrN4O2/c1-13-2-4-14(5-3-13)10-17-12-20(27-26-17)22(29)24-18-9-7-15-6-8-16(23)11-19(15)25-21(18)28/h2-6,8,11-12,18H,7,9-10H2,1H3,(H,24,29)(H,25,28)(H,26,27)
InChIKeyOPIHFMACQTXKRH-UHFFFAOYSA-N
XLogP3.75
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 139444628
5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 118557265
N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 139444604
5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 118557508
5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118564389
5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 118557045
N-[(3S)-8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 118557558
N-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 118557312
5-benzyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 90345429
5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 90345427
N-(7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1,3-dioxoisoindole-5-carboxamide
CID 166428452
N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide
CID 169224298

Frequently Asked Questions

What is the IUPAC name of N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide (CID 118557394) is N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide is Cc1ccc(Cc2cc(C(=O)NC3CCc4ccc(Br)cc4NC3=O)n[nH]2)cc1.
What is the InChIKey of N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is OPIHFMACQTXKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2/c1-13-2-4-14(5-3-13)10-17-12-20(27-26-17)22(29)24-18-9-7-15-6-8-16(23)11-19(15)25-21(18)28/h2-6,8,11-12,18H,7,9-10H2,1H3,(H,24,29)(H,25,28)(H,26,27).
What are the key properties of N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide?
N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 453.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118557394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).