1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C20H24ClN3O2 — CID 7415285

IUPAC1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1C
InChIInChI=1S/C20H24ClN3O2/c1-12-5-6-16(21)11-17(12)23-7-9-24(10-8-23)20(26)19-13(2)18(15(4)25)14(3)22-19/h5-6,11,22H,7-10H2,1-4H3
InChIKeyGQLVXOHVTWRBGT-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.76
Rot. Bonds3

About 1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 7415285) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID7415285
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1C
InChIInChI=1S/C20H24ClN3O2/c1-12-5-6-16(21)11-17(12)23-7-9-24(10-8-23)20(26)19-13(2)18(15(4)25)14(3)22-19/h5-6,11,22H,7-10H2,1-4H3
InChIKeyGQLVXOHVTWRBGT-UHFFFAOYSA-N
XLogP3.76
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 7415285) is 1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1C.
What is the InChIKey of 1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is GQLVXOHVTWRBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-12-5-6-16(21)11-17(12)23-7-9-24(10-8-23)20(26)19-13(2)18(15(4)25)14(3)22-19/h5-6,11,22H,7-10H2,1-4H3.
What are the key properties of 1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 373.88 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 7415285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).