1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine

C15H23N5O2S — CID 47070132

IUPAC1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine
SMILESCc1ccc(C)n1CCN1CCN(S(=O)(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C15H23N5O2S/c1-13-3-4-14(2)20(13)10-7-18-5-8-19(9-6-18)23(21,22)15-11-16-17-12-15/h3-4,11-12H,5-10H2,1-2H3,(H,16,17)
InChIKeyYFLGULYFLAFEFX-UHFFFAOYSA-N
MW337.45 g/mol
LogP0.83
Rot. Bonds5

About 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine

1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine (PubChem CID 47070132) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine.

Molecular Properties

Compound Name1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine
PubChem CID47070132
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine
SMILESCc1ccc(C)n1CCN1CCN(S(=O)(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C15H23N5O2S/c1-13-3-4-14(2)20(13)10-7-18-5-8-19(9-6-18)23(21,22)15-11-16-17-12-15/h3-4,11-12H,5-10H2,1-2H3,(H,16,17)
InChIKeyYFLGULYFLAFEFX-UHFFFAOYSA-N
XLogP0.83
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine?
The IUPAC name of 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine (CID 47070132) is 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine.
What is the SMILES notation for 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine?
The canonical SMILES for 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine is Cc1ccc(C)n1CCN1CCN(S(=O)(=O)c2cn[nH]c2)CC1.
What is the InChIKey of 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine?
The InChIKey is YFLGULYFLAFEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-13-3-4-14(2)20(13)10-7-18-5-8-19(9-6-18)23(21,22)15-11-16-17-12-15/h3-4,11-12H,5-10H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine?
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine has a molecular weight of 337.45 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(1H-pyrazol-4-ylsulfonyl)piperazine is sourced from PubChem (CID 47070132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).