2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone

C12H12ClN3O — CID 43616146

IUPAC2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1cnccn1
InChIInChI=1S/C12H12ClN3O/c1-8-5-10(11(17)6-13)9(2)16(8)12-7-14-3-4-15-12/h3-5,7H,6H2,1-2H3
InChIKeyDULWFRUJHNIWSX-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.31
Rot. Bonds3

About 2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone

2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone (PubChem CID 43616146) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone
PubChem CID43616146
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1cnccn1
InChIInChI=1S/C12H12ClN3O/c1-8-5-10(11(17)6-13)9(2)16(8)12-7-14-3-4-15-12/h3-5,7H,6H2,1-2H3
InChIKeyDULWFRUJHNIWSX-UHFFFAOYSA-N
XLogP2.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 63563181
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2,5-dimethyl-1-pyrazin-2-ylpyrrole-3-carboxamide
CID 154765295
2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone
CID 107649014
2,5-dimethyl-1-pyrazin-2-yl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrrole-3-carboxamide
CID 136554741
2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 103586829
2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 23008552
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 2641329
2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 114257777
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 43145731
2-chloro-1-[2,5-dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
CID 54962460
2-chloro-1-[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]ethanone
CID 43328519

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone?
The IUPAC name of 2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone (CID 43616146) is 2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CCl)c(C)n1-c1cnccn1.
What is the InChIKey of 2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone?
The InChIKey is DULWFRUJHNIWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-8-5-10(11(17)6-13)9(2)16(8)12-7-14-3-4-15-12/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone?
2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone has a molecular weight of 249.70 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone is sourced from PubChem (CID 43616146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).