1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one

C19H21N3O3 — CID 5309702

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one
SMILESCc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCCC4)c3c2c1
InChIInChI=1S/C19H21N3O3/c1-13-6-7-16-14(10-13)18-15(19(24)25-16)11-20-22(18)12-17(23)21-8-4-2-3-5-9-21/h6-7,10-11H,2-5,8-9,12H2,1H3
InChIKeyKWBSPCAVIMQHQY-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.85
Rot. Bonds2

About 1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one

1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one (PubChem CID 5309702) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one
PubChem CID5309702
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one
SMILESCc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCCC4)c3c2c1
InChIInChI=1S/C19H21N3O3/c1-13-6-7-16-14(10-13)18-15(19(24)25-16)11-20-22(18)12-17(23)21-8-4-2-3-5-9-21/h6-7,10-11H,2-5,8-9,12H2,1H3
InChIKeyKWBSPCAVIMQHQY-UHFFFAOYSA-N
XLogP2.85
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-{8-methyl-4-oxo-1H,4H-chromeno[4,3-c]pyrazol-1-yl}-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 5309260
ST51001558
CID 342056
8-Methyl-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]chromeno[4,3-c]pyrazol-4-one
CID 5308368
N-{2-[4-(2-Fluorophenyl)piperazin-1-YL]ethyl}-2-{4-oxo-1H,4H-chromeno[4,3-C]pyrazol-1-YL}acetamide
CID 5309292
2-(4-oxochromeno[3,4-d]pyrazol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 5309822
1-[2-[4-(3-Methoxyphenyl)piperazin-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
CID 16009565
N-naphthalen-2-yl-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 89031601
1-{2-[4-(2-furoyl)piperazin-1-yl]-2-oxoethyl}chromeno[4,3-c]pyrazol-4(1H)-one
CID 3240181
N-(4-fluorophenyl)-2-(4-oxochromeno[3,4-d]pyrazol-1-yl)acetamide
CID 3473530
2-Phenylchromeno[4,3-c]pyrazol-4-one
CID 3856570
N-{3-[ethyl(3-methylphenyl)amino]propyl}-2-{4-oxo-1H,4H-chromeno[4,3-c]pyrazol-1-yl}acetamide
CID 5307131
2-{8-Methyl-4-oxo-1H,4H-chromeno[4,3-C]pyrazol-1-YL}-N-[3-(propan-2-yloxy)propyl]acetamide
CID 5307174

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one (CID 5309702) is 1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one is Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCCC4)c3c2c1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one?
The InChIKey is KWBSPCAVIMQHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13-6-7-16-14(10-13)18-15(19(24)25-16)11-20-22(18)12-17(23)21-8-4-2-3-5-9-21/h6-7,10-11H,2-5,8-9,12H2,1H3.
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one?
1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one has a molecular weight of 339.39 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 5309702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).