1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one

C19H21N3O3 — CID 20873127

IUPAC1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
SMILESCC1CCCC(C)N1C(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIInChI=1S/C19H21N3O3/c1-12-6-5-7-13(2)22(12)17(23)11-21-18-14-8-3-4-9-16(14)25-19(24)15(18)10-20-21/h3-4,8-10,12-13H,5-7,11H2,1-2H3
InChIKeyYHCXACVOBPXWRU-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.93
Rot. Bonds2

About 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one

1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one (PubChem CID 20873127) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one.

Molecular Properties

Compound Name1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
PubChem CID20873127
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
SMILESCC1CCCC(C)N1C(=O)Cn1ncc2c(=O)oc3ccccc3c21
InChIInChI=1S/C19H21N3O3/c1-12-6-5-7-13(2)22(12)17(23)11-21-18-14-8-3-4-9-16(14)25-19(24)15(18)10-20-21/h3-4,8-10,12-13H,5-7,11H2,1-2H3
InChIKeyYHCXACVOBPXWRU-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one?
The IUPAC name of 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one (CID 20873127) is 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one.
What is the SMILES notation for 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one?
The canonical SMILES for 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one is CC1CCCC(C)N1C(=O)Cn1ncc2c(=O)oc3ccccc3c21.
What is the InChIKey of 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one?
The InChIKey is YHCXACVOBPXWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-6-5-7-13(2)22(12)17(23)11-21-18-14-8-3-4-9-16(14)25-19(24)15(18)10-20-21/h3-4,8-10,12-13H,5-7,11H2,1-2H3.
What are the key properties of 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one?
1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one has a molecular weight of 339.39 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one is sourced from PubChem (CID 20873127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).