methyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate

C11H18N4O4S — CID 47400673

IUPACmethyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(S(=O)(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C11H18N4O4S/c1-19-11(16)2-3-14-4-6-15(7-5-14)20(17,18)10-8-12-13-9-10/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyOKQKCDNZWIWUGG-UHFFFAOYSA-N
MW302.36 g/mol
LogP-0.72
Rot. Bonds5

About methyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate

methyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate (PubChem CID 47400673) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is methyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate
PubChem CID47400673
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Namemethyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(S(=O)(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C11H18N4O4S/c1-19-11(16)2-3-14-4-6-15(7-5-14)20(17,18)10-8-12-13-9-10/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyOKQKCDNZWIWUGG-UHFFFAOYSA-N
XLogP-0.72
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate (CID 47400673) is methyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(S(=O)(=O)c2cn[nH]c2)CC1.
What is the InChIKey of methyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate?
The InChIKey is OKQKCDNZWIWUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-19-11(16)2-3-14-4-6-15(7-5-14)20(17,18)10-8-12-13-9-10/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of methyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate?
methyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate has a molecular weight of 302.36 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1H-pyrazol-4-ylsulfonyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 47400673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).