4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one

C12H18ClN3O — CID 168506553

IUPAC4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one
SMILESCc1cc(CC(C)N2CC(CCl)CC2=O)n[nH]1
InChIInChI=1S/C12H18ClN3O/c1-8-3-11(15-14-8)4-9(2)16-7-10(6-13)5-12(16)17/h3,9-10H,4-7H2,1-2H3,(H,14,15)
InChIKeySTJVQLZPVATLKU-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.74
Rot. Bonds4

About 4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one

4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one (PubChem CID 168506553) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one
PubChem CID168506553
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one
SMILESCc1cc(CC(C)N2CC(CCl)CC2=O)n[nH]1
InChIInChI=1S/C12H18ClN3O/c1-8-3-11(15-14-8)4-9(2)16-7-10(6-13)5-12(16)17/h3,9-10H,4-7H2,1-2H3,(H,14,15)
InChIKeySTJVQLZPVATLKU-UHFFFAOYSA-N
XLogP1.74
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.74
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-ethenyl-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one
CID 168683551
(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
CID 168506826
4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one
CID 168506535
4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168506584
4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one
CID 168508054
4-(chloromethyl)-1-(1-thiophen-2-ylethyl)pyrrolidin-2-one
CID 168506589
(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-amine
CID 1419095
4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one
CID 168506566
4-(chloromethyl)-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]pyrrolidin-2-one
CID 168506526
1-(5-methyl-1H-pyrazol-3-yl)propan-2-amine;hydrochloride
CID 170893704
4-(chloromethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one
CID 168506635
(2R,3S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methylpentanoic acid
CID 168506448

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one (CID 168506553) is 4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one is Cc1cc(CC(C)N2CC(CCl)CC2=O)n[nH]1.
What is the InChIKey of 4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one?
The InChIKey is STJVQLZPVATLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-8-3-11(15-14-8)4-9(2)16-7-10(6-13)5-12(16)17/h3,9-10H,4-7H2,1-2H3,(H,14,15).
What are the key properties of 4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one?
4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one has a molecular weight of 255.75 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 168506553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).