(4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone

C13H20ClN3O — CID 63872324

IUPAC(4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCCn1cc(Cl)cc1C(=O)N1CC(C)NC(C)C1
InChIInChI=1S/C13H20ClN3O/c1-4-16-8-11(14)5-12(16)13(18)17-6-9(2)15-10(3)7-17/h5,8-10,15H,4,6-7H2,1-3H3
InChIKeyWJIIDVCWXWVKSB-UHFFFAOYSA-N
MW269.78 g/mol
LogP1.98
Rot. Bonds2

About (4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone

(4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 63872324) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is (4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone
PubChem CID63872324
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name(4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCCn1cc(Cl)cc1C(=O)N1CC(C)NC(C)C1
InChIInChI=1S/C13H20ClN3O/c1-4-16-8-11(14)5-12(16)13(18)17-6-9(2)15-10(3)7-17/h5,8-10,15H,4,6-7H2,1-3H3
InChIKeyWJIIDVCWXWVKSB-UHFFFAOYSA-N
XLogP1.98
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone (CID 63872324) is (4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone is CCn1cc(Cl)cc1C(=O)N1CC(C)NC(C)C1.
What is the InChIKey of (4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is WJIIDVCWXWVKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-4-16-8-11(14)5-12(16)13(18)17-6-9(2)15-10(3)7-17/h5,8-10,15H,4,6-7H2,1-3H3.
What are the key properties of (4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone?
(4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 269.78 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 63872324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).