6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one

C21H21N3O4 — CID 99877849

IUPAC6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
SMILESCc1cc(O[C@@H]2CCN(C(=O)c3cc(-c4ccccc4)nn3C)C2)cc(=O)o1
InChIInChI=1S/C21H21N3O4/c1-14-10-17(11-20(25)27-14)28-16-8-9-24(13-16)21(26)19-12-18(22-23(19)2)15-6-4-3-5-7-15/h3-7,10-12,16H,8-9,13H2,1-2H3/t16-/m1/s1
InChIKeyDMGUHPQGCNEUGJ-MRXNPFEDSA-N
MW379.42 g/mol
LogP2.64
Rot. Bonds4

About 6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one

6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one (PubChem CID 99877849) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one.

Molecular Properties

Compound Name6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
PubChem CID99877849
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
SMILESCc1cc(O[C@@H]2CCN(C(=O)c3cc(-c4ccccc4)nn3C)C2)cc(=O)o1
InChIInChI=1S/C21H21N3O4/c1-14-10-17(11-20(25)27-14)28-16-8-9-24(13-16)21(26)19-12-18(22-23(19)2)15-6-4-3-5-7-15/h3-7,10-12,16H,8-9,13H2,1-2H3/t16-/m1/s1
InChIKeyDMGUHPQGCNEUGJ-MRXNPFEDSA-N
XLogP2.64
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-4-[(3S)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 99877851
4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629179
6-methyl-4-[1-(quinoline-2-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 90628747
(1-methyl-3-phenylpyrazol-5-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257218
[3-(3-chlorophenoxy)pyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 75391812
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 124760622
2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidine-1-carbonyl]chromen-4-one
CID 90628576
6-methyl-4-[(3R)-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 99877879
4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628763
4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628699
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 71799449
4-[1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628714

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one?
The IUPAC name of 6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one (CID 99877849) is 6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one.
What is the SMILES notation for 6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one?
The canonical SMILES for 6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one is Cc1cc(O[C@@H]2CCN(C(=O)c3cc(-c4ccccc4)nn3C)C2)cc(=O)o1.
What is the InChIKey of 6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one?
The InChIKey is DMGUHPQGCNEUGJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-10-17(11-20(25)27-14)28-16-8-9-24(13-16)21(26)19-12-18(22-23(19)2)15-6-4-3-5-7-15/h3-7,10-12,16H,8-9,13H2,1-2H3/t16-/m1/s1.
What are the key properties of 6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one?
6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one has a molecular weight of 379.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(3R)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidin-3-yl]oxypyran-2-one is sourced from PubChem (CID 99877849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).