8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

C20H20N4O2 — CID 46231531

IUPAC8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCOc1ccc(-n2cc(-c3ccc4c(c3)C(=O)NCCC4)c(N)n2)cc1
InChIInChI=1S/C20H20N4O2/c1-26-16-8-6-15(7-9-16)24-12-18(19(21)23-24)14-5-4-13-3-2-10-22-20(25)17(13)11-14/h4-9,11-12H,2-3,10H2,1H3,(H2,21,23)(H,22,25)
InChIKeyIJKJOSCNBDISNN-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.81
Rot. Bonds3

About 8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 46231531) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID46231531
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCOc1ccc(-n2cc(-c3ccc4c(c3)C(=O)NCCC4)c(N)n2)cc1
InChIInChI=1S/C20H20N4O2/c1-26-16-8-6-15(7-9-16)24-12-18(19(21)23-24)14-5-4-13-3-2-10-22-20(25)17(13)11-14/h4-9,11-12H,2-3,10H2,1H3,(H2,21,23)(H,22,25)
InChIKeyIJKJOSCNBDISNN-UHFFFAOYSA-N
XLogP2.81
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzoyl-1-(4-methoxyphenyl)-1H-pyrazol-5-amine
CID 11601759
N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
3-((2-amino-5-(1-methyl-1h-pyrazol-4-yl)pyridin-3-yl)ethynyl)-N-(4-methoxyphenyl)-4-methylbenzamide
CID 155522641
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 164617289
7-(3-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-1(2H)-one
CID 46231477
7-(3-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one
CID 46231532
6-[3-amino-1-[3-(3-methoxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 46231534
N-(4-methoxyphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 1217619
4-fluoro-3-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72203147
4-(3-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)benzamide
CID 46231473
5-(3-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)isoindolin-1-one
CID 46231476
4-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 708262

Frequently Asked Questions

What is the IUPAC name of 8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 46231531) is 8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is COc1ccc(-n2cc(-c3ccc4c(c3)C(=O)NCCC4)c(N)n2)cc1.
What is the InChIKey of 8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is IJKJOSCNBDISNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-26-16-8-6-15(7-9-16)24-12-18(19(21)23-24)14-5-4-13-3-2-10-22-20(25)17(13)11-14/h4-9,11-12H,2-3,10H2,1H3,(H2,21,23)(H,22,25).
What are the key properties of 8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 348.41 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 46231531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).