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

C21H20ClN3O2 — CID 118238909

IUPAC3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Cc3cccc(Cl)c3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H20ClN3O2/c1-27-20-11-18(5-6-19(20)16-12-23-24-13-16)25-8-7-15(21(25)26)9-14-3-2-4-17(22)10-14/h2-6,10-13,15H,7-9H2,1H3,(H,23,24)
InChIKeyZNLFIDZRDLZIEZ-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.33
Rot. Bonds5

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

3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one (PubChem CID 118238909) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
PubChem CID118238909
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Cc3cccc(Cl)c3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H20ClN3O2/c1-27-20-11-18(5-6-19(20)16-12-23-24-13-16)25-8-7-15(21(25)26)9-14-3-2-4-17(22)10-14/h2-6,10-13,15H,7-9H2,1H3,(H,23,24)
InChIKeyZNLFIDZRDLZIEZ-UHFFFAOYSA-N
XLogP4.33
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one (CID 118238909) is 3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one is COc1cc(N2CCC(Cc3cccc(Cl)c3)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
The InChIKey is ZNLFIDZRDLZIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-27-20-11-18(5-6-19(20)16-12-23-24-13-16)25-8-7-15(21(25)26)9-14-3-2-4-17(22)10-14/h2-6,10-13,15H,7-9H2,1H3,(H,23,24).
What are the key properties of 3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one?
3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one has a molecular weight of 381.86 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 118238909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).