1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one

C23H24FN3O2 — CID 158702947

IUPAC1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCCc1cc(N2CCC(Cc3cc(F)cc(OC)c3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C23H24FN3O2/c1-3-16-11-20(4-5-22(16)18-13-25-26-14-18)27-7-6-17(23(27)28)8-15-9-19(24)12-21(10-15)29-2/h4-5,9-14,17H,3,6-8H2,1-2H3,(H,25,26)
InChIKeyIHTRPOCOTNLGCJ-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.38
Rot. Bonds6

About 1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one

1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 158702947) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID158702947
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCCc1cc(N2CCC(Cc3cc(F)cc(OC)c3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C23H24FN3O2/c1-3-16-11-20(4-5-22(16)18-13-25-26-14-18)27-7-6-17(23(27)28)8-15-9-19(24)12-21(10-15)29-2/h4-5,9-14,17H,3,6-8H2,1-2H3,(H,25,26)
InChIKeyIHTRPOCOTNLGCJ-UHFFFAOYSA-N
XLogP4.38
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one (CID 158702947) is 1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one is CCc1cc(N2CCC(Cc3cc(F)cc(OC)c3)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is IHTRPOCOTNLGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-3-16-11-20(4-5-22(16)18-13-25-26-14-18)27-7-6-17(23(27)28)8-15-9-19(24)12-21(10-15)29-2/h4-5,9-14,17H,3,6-8H2,1-2H3,(H,25,26).
What are the key properties of 1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one?
1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 393.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 158702947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).