1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one

C21H28N4O — CID 56861158

IUPAC1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one
SMILESCc1cc(C)c(CN2CCCC(N3CCCC3=O)C2)c(-n2cccn2)c1
InChIInChI=1S/C21H28N4O/c1-16-12-17(2)19(20(13-16)25-11-5-8-22-25)15-23-9-3-6-18(14-23)24-10-4-7-21(24)26/h5,8,11-13,18H,3-4,6-7,9-10,14-15H2,1-2H3
InChIKeyCXGROMRQVIJZIF-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.08
Rot. Bonds4

About 1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one

1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one (PubChem CID 56861158) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one
PubChem CID56861158
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one
SMILESCc1cc(C)c(CN2CCCC(N3CCCC3=O)C2)c(-n2cccn2)c1
InChIInChI=1S/C21H28N4O/c1-16-12-17(2)19(20(13-16)25-11-5-8-22-25)15-23-9-3-6-18(14-23)24-10-4-7-21(24)26/h5,8,11-13,18H,3-4,6-7,9-10,14-15H2,1-2H3
InChIKeyCXGROMRQVIJZIF-UHFFFAOYSA-N
XLogP3.08
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one (CID 56861158) is 1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one is Cc1cc(C)c(CN2CCCC(N3CCCC3=O)C2)c(-n2cccn2)c1.
What is the InChIKey of 1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one?
The InChIKey is CXGROMRQVIJZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16-12-17(2)19(20(13-16)25-11-5-8-22-25)15-23-9-3-6-18(14-23)24-10-4-7-21(24)26/h5,8,11-13,18H,3-4,6-7,9-10,14-15H2,1-2H3.
What are the key properties of 1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one?
1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one has a molecular weight of 352.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 56861158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).