1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

C19H25N3O4 — CID 110128649

IUPAC1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCOc1cccc(O[C@H]2CCN(C(=O)Cn3cc(C)cn3)CC[C@@H]2O)c1
InChIInChI=1S/C19H25N3O4/c1-14-11-20-22(12-14)13-19(24)21-8-6-17(23)18(7-9-21)26-16-5-3-4-15(10-16)25-2/h3-5,10-12,17-18,23H,6-9,13H2,1-2H3/t17-,18-/m0/s1
InChIKeyOJWWSMKRMGUDCI-ROUUACIJSA-N
MW359.43 g/mol
LogP1.63
Rot. Bonds5

About 1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 110128649) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID110128649
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCOc1cccc(O[C@H]2CCN(C(=O)Cn3cc(C)cn3)CC[C@@H]2O)c1
InChIInChI=1S/C19H25N3O4/c1-14-11-20-22(12-14)13-19(24)21-8-6-17(23)18(7-9-21)26-16-5-3-4-15(10-16)25-2/h3-5,10-12,17-18,23H,6-9,13H2,1-2H3/t17-,18-/m0/s1
InChIKeyOJWWSMKRMGUDCI-ROUUACIJSA-N
XLogP1.63
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110146883
2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078290
1-[(3aR,4S,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110142116
1-(3-hydroxyazetidin-1-yl)-2-(4-methylpyrazol-1-yl)ethanone
CID 156799354
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589837
1-[2-(4-methylpyrazol-1-yl)acetyl]piperidine-4-carbohydrazide
CID 55213875
1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 70767388
1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110128457
(6R,11S)-11-hydroxy-8-[2-(4-methylpyrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 164694482
1-[(1S,9R,10S)-18-benzoyl-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 172745619
(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone
CID 110164573
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 56798114

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 110128649) is 1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is COc1cccc(O[C@H]2CCN(C(=O)Cn3cc(C)cn3)CC[C@@H]2O)c1.
What is the InChIKey of 1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is OJWWSMKRMGUDCI-ROUUACIJSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-14-11-20-22(12-14)13-19(24)21-8-6-17(23)18(7-9-21)26-16-5-3-4-15(10-16)25-2/h3-5,10-12,17-18,23H,6-9,13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 359.43 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 110128649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).