(2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone

C19H26N4O2 — CID 94806182

IUPAC(2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone
SMILESCOCCN1CCCN(C(=O)[C@H](c2ccccc2)n2cccn2)CC1
InChIInChI=1S/C19H26N4O2/c1-25-16-15-21-10-6-11-22(14-13-21)19(24)18(23-12-5-9-20-23)17-7-3-2-4-8-17/h2-5,7-9,12,18H,6,10-11,13-16H2,1H3/t18-/m0/s1
InChIKeyOUUDEDZFOJYESU-SFHVURJKSA-N
MW342.44 g/mol
LogP1.65
Rot. Bonds6

About (2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone

(2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone (PubChem CID 94806182) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name(2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone
PubChem CID94806182
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone
SMILESCOCCN1CCCN(C(=O)[C@H](c2ccccc2)n2cccn2)CC1
InChIInChI=1S/C19H26N4O2/c1-25-16-15-21-10-6-11-22(14-13-21)19(24)18(23-12-5-9-20-23)17-7-3-2-4-8-17/h2-5,7-9,12,18H,6,10-11,13-16H2,1H3/t18-/m0/s1
InChIKeyOUUDEDZFOJYESU-SFHVURJKSA-N
XLogP1.65
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534
(2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 96510176
(2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95985415
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70781977
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 72842623
ethyl (3R)-1-[(2R)-2-phenyl-2-pyrazol-1-ylacetyl]piperidine-3-carboxylate
CID 95383565
2,2-difluoro-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 103515228
4-phenyl-1-(2-phenyl-2-pyrazol-1-ylacetyl)piperidine-4-carboxylic acid
CID 119168463
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
CID 136523621
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone
CID 63310259
(2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 96545944
propyl 2-phenyl-2-pyrazol-1-ylacetate
CID 75417530

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone?
The IUPAC name of (2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone (CID 94806182) is (2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone.
What is the SMILES notation for (2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone?
The canonical SMILES for (2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone is COCCN1CCCN(C(=O)[C@H](c2ccccc2)n2cccn2)CC1.
What is the InChIKey of (2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone?
The InChIKey is OUUDEDZFOJYESU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-25-16-15-21-10-6-11-22(14-13-21)19(24)18(23-12-5-9-20-23)17-7-3-2-4-8-17/h2-5,7-9,12,18H,6,10-11,13-16H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone?
(2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone has a molecular weight of 342.44 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone is sourced from PubChem (CID 94806182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).