1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one

C12H18ClN3O — CID 67521377

IUPAC1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(Cc2cnc(Cl)n2C)C1
InChIInChI=1S/C12H18ClN3O/c1-3-4-9-5-11(17)16(7-9)8-10-6-14-12(13)15(10)2/h6,9H,3-5,7-8H2,1-2H3
InChIKeyHXPZATDTNLETQR-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.22
Rot. Bonds4

About 1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one

1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one (PubChem CID 67521377) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one
PubChem CID67521377
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(Cc2cnc(Cl)n2C)C1
InChIInChI=1S/C12H18ClN3O/c1-3-4-9-5-11(17)16(7-9)8-10-6-14-12(13)15(10)2/h6,9H,3-5,7-8H2,1-2H3
InChIKeyHXPZATDTNLETQR-UHFFFAOYSA-N
XLogP2.22
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one?
The IUPAC name of 1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one (CID 67521377) is 1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(Cc2cnc(Cl)n2C)C1.
What is the InChIKey of 1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one?
The InChIKey is HXPZATDTNLETQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-3-4-9-5-11(17)16(7-9)8-10-6-14-12(13)15(10)2/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of 1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one?
1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one has a molecular weight of 255.75 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one is sourced from PubChem (CID 67521377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).