7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one

C22H25N3O4 — CID 171911417

IUPAC7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one
SMILESCC(Oc1ccc2ccc(=O)oc2c1)C(=O)N1CCC(CCn2cccn2)CC1
InChIInChI=1S/C22H25N3O4/c1-16(28-19-5-3-18-4-6-21(26)29-20(18)15-19)22(27)24-12-7-17(8-13-24)9-14-25-11-2-10-23-25/h2-6,10-11,15-17H,7-9,12-14H2,1H3
InChIKeyFBZXCJFUVQUTAB-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.09
Rot. Bonds6

About 7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one

7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one (PubChem CID 171911417) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one
PubChem CID171911417
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one
SMILESCC(Oc1ccc2ccc(=O)oc2c1)C(=O)N1CCC(CCn2cccn2)CC1
InChIInChI=1S/C22H25N3O4/c1-16(28-19-5-3-18-4-6-21(26)29-20(18)15-19)22(27)24-12-7-17(8-13-24)9-14-25-11-2-10-23-25/h2-6,10-11,15-17H,7-9,12-14H2,1H3
InChIKeyFBZXCJFUVQUTAB-UHFFFAOYSA-N
XLogP3.09
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]oxychromen-2-one
CID 7290736
7-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 171389391
7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one
CID 171388634
7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one
CID 171907324
7-(5-pyrazol-1-ylpentoxy)chromen-2-one
CID 178078577
acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
CID 172896663
7-[1-oxo-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-2-yl]oxychromen-2-one
CID 171906876
2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
CID 91775854
N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 32541213
1-propan-2-yl-4-[4-(2-pyrazol-1-ylethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 70781458
[2-(2-methoxyethyl)-1,3-benzoxazol-6-yl]-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 72877787
2-(4-chlorophenoxy)-1-[4-(2-methoxyethyl)piperidin-1-yl]propan-1-one
CID 53150906

Frequently Asked Questions

What is the IUPAC name of 7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one?
The IUPAC name of 7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one (CID 171911417) is 7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one.
What is the SMILES notation for 7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one?
The canonical SMILES for 7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one is CC(Oc1ccc2ccc(=O)oc2c1)C(=O)N1CCC(CCn2cccn2)CC1.
What is the InChIKey of 7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one?
The InChIKey is FBZXCJFUVQUTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-16(28-19-5-3-18-4-6-21(26)29-20(18)15-19)22(27)24-12-7-17(8-13-24)9-14-25-11-2-10-23-25/h2-6,10-11,15-17H,7-9,12-14H2,1H3.
What are the key properties of 7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one?
7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one has a molecular weight of 395.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one is sourced from PubChem (CID 171911417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).