6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one

C22H23N3O7 — CID 86265508

IUPAC6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one
SMILESCOc1cc(-c2cc(C(=O)N3CC(Oc4cc(C)oc(=O)c4)C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C22H23N3O7/c1-12-5-14(8-20(26)31-12)32-15-10-25(11-15)22(27)17-9-16(23-24-17)13-6-18(28-2)21(30-4)19(7-13)29-3/h5-9,15H,10-11H2,1-4H3,(H,23,24)
InChIKeyHQGVTVFILXNHKB-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.27
Rot. Bonds7

About 6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one

6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one (PubChem CID 86265508) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is 6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one.

Molecular Properties

Compound Name6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one
PubChem CID86265508
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Name6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one
SMILESCOc1cc(-c2cc(C(=O)N3CC(Oc4cc(C)oc(=O)c4)C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C22H23N3O7/c1-12-5-14(8-20(26)31-12)32-15-10-25(11-15)22(27)17-9-16(23-24-17)13-6-18(28-2)21(30-4)19(7-13)29-3/h5-9,15H,10-11H2,1-4H3,(H,23,24)
InChIKeyHQGVTVFILXNHKB-UHFFFAOYSA-N
XLogP2.27
TPSA116.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one with MolForge

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Related Compounds

4-[1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155625
4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628763
[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 122251472
2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252453
4-[1-(6-methoxy-1H-indole-2-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155632
4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155573
(4-pyrimidin-2-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90558812
4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155545
[3-(triazol-2-yl)pyrrolidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121019080
1-cyclopropyl-4-[1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxy-6-methylpyridin-2-one
CID 121156027
[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 166338976
3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636629

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one?
The IUPAC name of 6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one (CID 86265508) is 6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one.
What is the SMILES notation for 6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one?
The canonical SMILES for 6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one is COc1cc(-c2cc(C(=O)N3CC(Oc4cc(C)oc(=O)c4)C3)[nH]n2)cc(OC)c1OC.
What is the InChIKey of 6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one?
The InChIKey is HQGVTVFILXNHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-12-5-14(8-20(26)31-12)32-15-10-25(11-15)22(27)17-9-16(23-24-17)13-6-18(28-2)21(30-4)19(7-13)29-3/h5-9,15H,10-11H2,1-4H3,(H,23,24).
What are the key properties of 6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one?
6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one has a molecular weight of 441.44 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one is sourced from PubChem (CID 86265508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).