1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one

C24H23N3O4 — CID 90586305

IUPAC1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCOc1cccc(-c2cc(C(=O)N3CCC4(CC(=O)c5ccccc5O4)C3)n(C)n2)c1
InChIInChI=1S/C24H23N3O4/c1-26-20(13-19(25-26)16-6-5-7-17(12-16)30-2)23(29)27-11-10-24(15-27)14-21(28)18-8-3-4-9-22(18)31-24/h3-9,12-13H,10-11,14-15H2,1-2H3
InChIKeyRJCLSPRVMZJJKK-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.35
Rot. Bonds3

About 1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one

1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 90586305) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
PubChem CID90586305
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCOc1cccc(-c2cc(C(=O)N3CCC4(CC(=O)c5ccccc5O4)C3)n(C)n2)c1
InChIInChI=1S/C24H23N3O4/c1-26-20(13-19(25-26)16-6-5-7-17(12-16)30-2)23(29)27-11-10-24(15-27)14-21(28)18-8-3-4-9-22(18)31-24/h3-9,12-13H,10-11,14-15H2,1-2H3
InChIKeyRJCLSPRVMZJJKK-UHFFFAOYSA-N
XLogP3.35
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 90586305) is 1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one is COc1cccc(-c2cc(C(=O)N3CCC4(CC(=O)c5ccccc5O4)C3)n(C)n2)c1.
What is the InChIKey of 1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The InChIKey is RJCLSPRVMZJJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-26-20(13-19(25-26)16-6-5-7-17(12-16)30-2)23(29)27-11-10-24(15-27)14-21(28)18-8-3-4-9-22(18)31-24/h3-9,12-13H,10-11,14-15H2,1-2H3.
What are the key properties of 1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 417.47 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 90586305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).