[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone

C17H21N3O3 — CID 155991697

IUPAC[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C17H21N3O3/c21-16(15-7-10-18-19-15)20-11-4-8-17(22,9-12-20)13-23-14-5-2-1-3-6-14/h1-3,5-7,10,22H,4,8-9,11-13H2,(H,18,19)
InChIKeyWKPHXCMPRGLBJK-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.85
Rot. Bonds4

About [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone

[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 155991697) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID155991697
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C17H21N3O3/c21-16(15-7-10-18-19-15)20-11-4-8-17(22,9-12-20)13-23-14-5-2-1-3-6-14/h1-3,5-7,10,22H,4,8-9,11-13H2,(H,18,19)
InChIKeyWKPHXCMPRGLBJK-UHFFFAOYSA-N
XLogP1.85
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide
CID 95714198
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991718
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 155990807
(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991710
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
(1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155990844
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155990971
(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991713
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 155990898
3-ethyl-1-(1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 55165492
N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
CID 155991080

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone (CID 155991697) is [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCCC(O)(COc2ccccc2)CC1.
What is the InChIKey of [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is WKPHXCMPRGLBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-16(15-7-10-18-19-15)20-11-4-8-17(22,9-12-20)13-23-14-5-2-1-3-6-14/h1-3,5-7,10,22H,4,8-9,11-13H2,(H,18,19).
What are the key properties of [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone?
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 315.37 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 155991697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).