4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one

C21H21N3O5 — CID 90628763

IUPAC4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
SMILESCOc1ccccc1-c1cc(C(=O)N2CCC(Oc3cc(C)oc(=O)c3)C2)[nH]n1
InChIInChI=1S/C21H21N3O5/c1-13-9-15(10-20(25)28-13)29-14-7-8-24(12-14)21(26)18-11-17(22-23-18)16-5-3-4-6-19(16)27-2/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,22,23)
InChIKeyHCMWAOCNURHVTM-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.64
Rot. Bonds5

About 4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one

4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 90628763) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID90628763
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
SMILESCOc1ccccc1-c1cc(C(=O)N2CCC(Oc3cc(C)oc(=O)c3)C2)[nH]n1
InChIInChI=1S/C21H21N3O5/c1-13-9-15(10-20(25)28-13)29-14-7-8-24(12-14)21(26)18-11-17(22-23-18)16-5-3-4-6-19(16)27-2/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,22,23)
InChIKeyHCMWAOCNURHVTM-UHFFFAOYSA-N
XLogP2.64
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one
CID 86265508
(3R)-N-(2-methoxyphenyl)-3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidine-1-carboxamide
CID 99877909
4-[1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155625
4-[1-(6-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628768
6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 99877849
6-methyl-4-[(3S)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 99877851
6-methyl-4-[1-(quinoline-2-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 90628747
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121161428
[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 90559476
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122249650
[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90639018
2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidine-1-carbonyl]chromen-4-one
CID 90628576

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one (CID 90628763) is 4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one is COc1ccccc1-c1cc(C(=O)N2CCC(Oc3cc(C)oc(=O)c3)C2)[nH]n1.
What is the InChIKey of 4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is HCMWAOCNURHVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13-9-15(10-20(25)28-13)29-14-7-8-24(12-14)21(26)18-11-17(22-23-18)16-5-3-4-6-19(16)27-2/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,22,23).
What are the key properties of 4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 395.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 90628763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).