4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one

C13H14ClN3O — CID 168508126

IUPAC4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one
SMILESCn1ncc2c(N3CC(CCl)CC3=O)cccc21
InChIInChI=1S/C13H14ClN3O/c1-16-11-3-2-4-12(10(11)7-15-16)17-8-9(6-14)5-13(17)18/h2-4,7,9H,5-6,8H2,1H3
InChIKeyAXIWZHFVABJSQI-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.16
Rot. Bonds2

About 4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one

4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one (PubChem CID 168508126) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one
PubChem CID168508126
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one
SMILESCn1ncc2c(N3CC(CCl)CC3=O)cccc21
InChIInChI=1S/C13H14ClN3O/c1-16-11-3-2-4-12(10(11)7-15-16)17-8-9(6-14)5-13(17)18/h2-4,7,9H,5-6,8H2,1H3
InChIKeyAXIWZHFVABJSQI-UHFFFAOYSA-N
XLogP2.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.16
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-(aminomethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one
CID 168660105
4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168508019
1-(2-chloro-3-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509484
4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
CID 168506995
4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216
4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one
CID 168509517
tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate
CID 168675109
4-(chloromethyl)-1-(2-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168509079
1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509240
4-(chloromethyl)-1-(2-chloro-6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168507873
4-(aminomethyl)-1-(1-methylindazol-6-yl)pyrrolidin-2-one
CID 168660102
4-(chloromethyl)-1-(2-nitro-3-pyridinyl)pyrrolidin-2-one
CID 168509536

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one (CID 168508126) is 4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one is Cn1ncc2c(N3CC(CCl)CC3=O)cccc21.
What is the InChIKey of 4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one?
The InChIKey is AXIWZHFVABJSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-16-11-3-2-4-12(10(11)7-15-16)17-8-9(6-14)5-13(17)18/h2-4,7,9H,5-6,8H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one?
4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one has a molecular weight of 263.73 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(1-methylindazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 168508126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).