4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

C10H14ClN3O — CID 168688173

IUPAC4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1N1CC(Cl)CC1=O
InChIInChI=1S/C10H14ClN3O/c1-6-10(7(2)13(3)12-6)14-5-8(11)4-9(14)15/h8H,4-5H2,1-3H3
InChIKeyVJOYQXWUUKMRSO-UHFFFAOYSA-N
MW227.69 g/mol
LogP1.38
Rot. Bonds1

About 4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 168688173) has the molecular formula C10H14ClN3O and a molecular weight of 227.69 g/mol. Its IUPAC name is 4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID168688173
Molecular FormulaC10H14ClN3O
Molecular Weight227.69 g/mol
Exact Mass227.08
IUPAC Name4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1N1CC(Cl)CC1=O
InChIInChI=1S/C10H14ClN3O/c1-6-10(7(2)13(3)12-6)14-5-8(11)4-9(14)15/h8H,4-5H2,1-3H3
InChIKeyVJOYQXWUUKMRSO-UHFFFAOYSA-N
XLogP1.38
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(2,3-dimethylindazol-6-yl)pyrrolidin-2-one
CID 168688226
4-chloro-1-(2-methyltetrazol-5-yl)pyrrolidin-2-one
CID 168688452
4-chloro-1-(3,5-dichloro-2,6-difluoro-4-pyridinyl)pyrrolidin-2-one
CID 168688905
4-chloro-1-(4-hydroxy-2,6-dimethylphenyl)pyrrolidin-2-one
CID 168688290
4-chloro-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-one
CID 168688388
1-(2-amino-5-bromo-4-methyl-3-pyridinyl)-4-chloropyrrolidin-2-one
CID 168687986
4-chloro-1-(6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168688343
4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one
CID 168688327
1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688070
4-chloro-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-2-one
CID 168688384
4-chloro-1-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168687823
methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate
CID 168688443

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (CID 168688173) is 4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is Cc1nn(C)c(C)c1N1CC(Cl)CC1=O.
What is the InChIKey of 4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is VJOYQXWUUKMRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c1-6-10(7(2)13(3)12-6)14-5-8(11)4-9(14)15/h8H,4-5H2,1-3H3.
What are the key properties of 4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 227.69 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 168688173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).