4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one

C13H14ClN3O — CID 168508054

IUPAC4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one
SMILESCc1[nH]nc2cc(N3CC(CCl)CC3=O)ccc12
InChIInChI=1S/C13H14ClN3O/c1-8-11-3-2-10(5-12(11)16-15-8)17-7-9(6-14)4-13(17)18/h2-3,5,9H,4,6-7H2,1H3,(H,15,16)
InChIKeyKREIZKZYWIRMAZ-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.46
Rot. Bonds2

About 4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one

4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one (PubChem CID 168508054) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one
PubChem CID168508054
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one
SMILESCc1[nH]nc2cc(N3CC(CCl)CC3=O)ccc12
InChIInChI=1S/C13H14ClN3O/c1-8-11-3-2-10(5-12(11)16-15-8)17-7-9(6-14)4-13(17)18/h2-3,5,9H,4,6-7H2,1H3,(H,15,16)
InChIKeyKREIZKZYWIRMAZ-UHFFFAOYSA-N
XLogP2.46
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
4-(chloromethyl)-1-(4-fluoro-3-methylphenyl)pyrrolidin-2-one
CID 168507722
4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one
CID 168507729
1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508876
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786
N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide
CID 168507030
4-(chloromethyl)-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one
CID 168508834
1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505547
4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 168507625
4-(chloromethyl)-1-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyrrolidin-2-one
CID 168507800
7-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 168509383
4-(chloromethyl)-1-(6-phenyl-3-pyridinyl)pyrrolidin-2-one
CID 168508921

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one (CID 168508054) is 4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one is Cc1[nH]nc2cc(N3CC(CCl)CC3=O)ccc12.
What is the InChIKey of 4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one?
The InChIKey is KREIZKZYWIRMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-8-11-3-2-10(5-12(11)16-15-8)17-7-9(6-14)4-13(17)18/h2-3,5,9H,4,6-7H2,1H3,(H,15,16).
What are the key properties of 4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one?
4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one has a molecular weight of 263.73 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one is sourced from PubChem (CID 168508054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).