1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one

C14H14ClNO — CID 162653091

IUPAC1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1C
InChIInChI=1S/C14H14ClNO/c1-3-14(17)12-8-13(16-9(12)2)10-4-6-11(15)7-5-10/h4-8,16H,3H2,1-2H3
InChIKeyDDYJUZUEAVQDCT-UHFFFAOYSA-N
MW247.72 g/mol
LogP4.24
Rot. Bonds3

About 1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one

1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one (PubChem CID 162653091) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one
PubChem CID162653091
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1C
InChIInChI=1S/C14H14ClNO/c1-3-14(17)12-8-13(16-9(12)2)10-4-6-11(15)7-5-10/h4-8,16H,3H2,1-2H3
InChIKeyDDYJUZUEAVQDCT-UHFFFAOYSA-N
XLogP4.24
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one (CID 162653091) is 1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one is CCC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1C.
What is the InChIKey of 1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one?
The InChIKey is DDYJUZUEAVQDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-3-14(17)12-8-13(16-9(12)2)10-4-6-11(15)7-5-10/h4-8,16H,3H2,1-2H3.
What are the key properties of 1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one?
1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one has a molecular weight of 247.72 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 162653091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).