1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C16H24N4O5S — CID 72906007

IUPAC1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCCCn1nccc1S(=O)(=O)N1CCC2(CC1)C(C(=O)O)CC(=O)N2C
InChIInChI=1S/C16H24N4O5S/c1-3-8-20-14(4-7-17-20)26(24,25)19-9-5-16(6-10-19)12(15(22)23)11-13(21)18(16)2/h4,7,12H,3,5-6,8-11H2,1-2H3,(H,22,23)
InChIKeyYBFHSRVKFZURSX-UHFFFAOYSA-N
MW384.46 g/mol
LogP0.38
Rot. Bonds5

About 1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid

1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 72906007) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID72906007
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC Name1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCCCn1nccc1S(=O)(=O)N1CCC2(CC1)C(C(=O)O)CC(=O)N2C
InChIInChI=1S/C16H24N4O5S/c1-3-8-20-14(4-7-17-20)26(24,25)19-9-5-16(6-10-19)12(15(22)23)11-13(21)18(16)2/h4,7,12H,3,5-6,8-11H2,1-2H3,(H,22,23)
InChIKeyYBFHSRVKFZURSX-UHFFFAOYSA-N
XLogP0.38
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 72906007) is 1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CCCn1nccc1S(=O)(=O)N1CCC2(CC1)C(C(=O)O)CC(=O)N2C.
What is the InChIKey of 1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is YBFHSRVKFZURSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S/c1-3-8-20-14(4-7-17-20)26(24,25)19-9-5-16(6-10-19)12(15(22)23)11-13(21)18(16)2/h4,7,12H,3,5-6,8-11H2,1-2H3,(H,22,23).
What are the key properties of 1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 384.46 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-8-(2-propylpyrazol-3-yl)sulfonyl-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 72906007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).