(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone

C15H17N3O2 — CID 114337443

IUPAC(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CCCC(O)c2ccccc21
InChIInChI=1S/C15H17N3O2/c1-10-12(9-16-17-10)15(20)18-8-4-7-14(19)11-5-2-3-6-13(11)18/h2-3,5-6,9,14,19H,4,7-8H2,1H3,(H,16,17)
InChIKeyYMCASCIMYVNBNU-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.19
Rot. Bonds1

About (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone

(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone (PubChem CID 114337443) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone
PubChem CID114337443
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CCCC(O)c2ccccc21
InChIInChI=1S/C15H17N3O2/c1-10-12(9-16-17-10)15(20)18-8-4-7-14(19)11-5-2-3-6-13(11)18/h2-3,5-6,9,14,19H,4,7-8H2,1H3,(H,16,17)
InChIKeyYMCASCIMYVNBNU-UHFFFAOYSA-N
XLogP2.19
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 114335740
2-[1-(5-methyl-1H-pyrazole-4-carbonyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80571933
(5-amino-3,4-dihydro-2H-quinolin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone
CID 82706431
cyclopropyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537354
cyclohexyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537371
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone
CID 104537325
(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone
CID 114337455
(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(3-methylpiperidin-1-yl)methanone
CID 114337478
(2R)-1-(5-methyl-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 78993916
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one
CID 104537335
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one
CID 104537376
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one
CID 114337429

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone (CID 114337443) is (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone is Cc1[nH]ncc1C(=O)N1CCCC(O)c2ccccc21.
What is the InChIKey of (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone?
The InChIKey is YMCASCIMYVNBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-12(9-16-17-10)15(20)18-8-4-7-14(19)11-5-2-3-6-13(11)18/h2-3,5-6,9,14,19H,4,7-8H2,1H3,(H,16,17).
What are the key properties of (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone?
(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone has a molecular weight of 271.32 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 114337443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).