3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one

C22H23N3O3 — CID 118238919

IUPAC3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
SMILESCOc1cccc(CC2CCN(c3ccc(-c4cn[nH]c4)c(OC)c3)C2=O)c1
InChIInChI=1S/C22H23N3O3/c1-27-19-5-3-4-15(11-19)10-16-8-9-25(22(16)26)18-6-7-20(21(12-18)28-2)17-13-23-24-14-17/h3-7,11-14,16H,8-10H2,1-2H3,(H,23,24)
InChIKeyHAFCOFWAVFUMGF-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.69
Rot. Bonds6

About 3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one

3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one (PubChem CID 118238919) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
PubChem CID118238919
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
SMILESCOc1cccc(CC2CCN(c3ccc(-c4cn[nH]c4)c(OC)c3)C2=O)c1
InChIInChI=1S/C22H23N3O3/c1-27-19-5-3-4-15(11-19)10-16-8-9-25(22(16)26)18-6-7-20(21(12-18)28-2)17-13-23-24-14-17/h3-7,11-14,16H,8-10H2,1-2H3,(H,23,24)
InChIKeyHAFCOFWAVFUMGF-UHFFFAOYSA-N
XLogP3.69
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one (CID 118238919) is 3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one is COc1cccc(CC2CCN(c3ccc(-c4cn[nH]c4)c(OC)c3)C2=O)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
The InChIKey is HAFCOFWAVFUMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-27-19-5-3-4-15(11-19)10-16-8-9-25(22(16)26)18-6-7-20(21(12-18)28-2)17-13-23-24-14-17/h3-7,11-14,16H,8-10H2,1-2H3,(H,23,24).
What are the key properties of 3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one has a molecular weight of 377.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 118238919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).