1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one

C20H18ClN3O — CID 1486822

IUPAC1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one
SMILESCC1(C)CN(c2ccc(-c3ccnn3-c3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C20H18ClN3O/c1-20(2)13-23(19(20)25)16-7-3-14(4-8-16)18-11-12-22-24(18)17-9-5-15(21)6-10-17/h3-12H,13H2,1-2H3
InChIKeyKBUCOCBPFNXYRK-UHFFFAOYSA-N
MW351.84 g/mol
LogP4.57
Rot. Bonds3

About 1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one

1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one (PubChem CID 1486822) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one
PubChem CID1486822
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one
SMILESCC1(C)CN(c2ccc(-c3ccnn3-c3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C20H18ClN3O/c1-20(2)13-23(19(20)25)16-7-3-14(4-8-16)18-11-12-22-24(18)17-9-5-15(21)6-10-17/h3-12H,13H2,1-2H3
InChIKeyKBUCOCBPFNXYRK-UHFFFAOYSA-N
XLogP4.57
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one (CID 1486822) is 1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one is CC1(C)CN(c2ccc(-c3ccnn3-c3ccc(Cl)cc3)cc2)C1=O.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one?
The InChIKey is KBUCOCBPFNXYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O/c1-20(2)13-23(19(20)25)16-7-3-14(4-8-16)18-11-12-22-24(18)17-9-5-15(21)6-10-17/h3-12H,13H2,1-2H3.
What are the key properties of 1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one?
1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one has a molecular weight of 351.84 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)pyrazol-3-yl]phenyl]-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 1486822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).