2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one

C16H19ClN2O — CID 114957176

IUPAC2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCc1ccncc1Cn1c(C)cc(C(=O)C(C)Cl)c1C
InChIInChI=1S/C16H19ClN2O/c1-10-5-6-18-8-14(10)9-19-11(2)7-15(13(19)4)16(20)12(3)17/h5-8,12H,9H2,1-4H3
InChIKeyZJPHRQUVFITSPG-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.67
Rot. Bonds4

About 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one

2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 114957176) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID114957176
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCc1ccncc1Cn1c(C)cc(C(=O)C(C)Cl)c1C
InChIInChI=1S/C16H19ClN2O/c1-10-5-6-18-8-14(10)9-19-11(2)7-15(13(19)4)16(20)12(3)17/h5-8,12H,9H2,1-4H3
InChIKeyZJPHRQUVFITSPG-UHFFFAOYSA-N
XLogP3.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.67
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

2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 60904098
2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid
CID 114954674
2-chloro-1-[2,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one
CID 62990054
2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde
CID 114956284
2-chloro-1-[1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145781
2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one
CID 106188032
2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide
CID 43568043
2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one
CID 113494203
2-chloro-1-[1-(cyclopentylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43371272
2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate
CID 83203189
2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one
CID 63830494
2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one
CID 60906504

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one (CID 114957176) is 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one is Cc1ccncc1Cn1c(C)cc(C(=O)C(C)Cl)c1C.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is ZJPHRQUVFITSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-10-5-6-18-8-14(10)9-19-11(2)7-15(13(19)4)16(20)12(3)17/h5-8,12H,9H2,1-4H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one?
2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 290.79 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 114957176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).