methyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate

C9H14N4O4S — CID 47298553

IUPACmethyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C9H14N4O4S/c1-17-9(14)12-2-4-13(5-3-12)18(15,16)8-6-10-11-7-8/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyYMABONUYGJWHNN-UHFFFAOYSA-N
MW274.30 g/mol
LogP-0.52
Rot. Bonds2

About methyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate

methyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate (PubChem CID 47298553) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is methyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate
PubChem CID47298553
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Namemethyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2cn[nH]c2)CC1
InChIInChI=1S/C9H14N4O4S/c1-17-9(14)12-2-4-13(5-3-12)18(15,16)8-6-10-11-7-8/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyYMABONUYGJWHNN-UHFFFAOYSA-N
XLogP-0.52
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate (CID 47298553) is methyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)c2cn[nH]c2)CC1.
What is the InChIKey of methyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate?
The InChIKey is YMABONUYGJWHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S/c1-17-9(14)12-2-4-13(5-3-12)18(15,16)8-6-10-11-7-8/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of methyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate?
methyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate has a molecular weight of 274.30 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1H-pyrazol-4-ylsulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 47298553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).