2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one

C12H18N4O3S — CID 118739400

IUPAC2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one
SMILESCn1cc(N2CC3(CCN(S(C)(=O)=O)C3)CC2=O)cn1
InChIInChI=1S/C12H18N4O3S/c1-14-7-10(6-13-14)16-9-12(5-11(16)17)3-4-15(8-12)20(2,18)19/h6-7H,3-5,8-9H2,1-2H3
InChIKeyZNDNUGZRWHSKOS-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.19
Rot. Bonds2

About 2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one

2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 118739400) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID118739400
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one
SMILESCn1cc(N2CC3(CCN(S(C)(=O)=O)C3)CC2=O)cn1
InChIInChI=1S/C12H18N4O3S/c1-14-7-10(6-13-14)16-9-12(5-11(16)17)3-4-15(8-12)20(2,18)19/h6-7H,3-5,8-9H2,1-2H3
InChIKeyZNDNUGZRWHSKOS-UHFFFAOYSA-N
XLogP-0.19
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one (CID 118739400) is 2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one is Cn1cc(N2CC3(CCN(S(C)(=O)=O)C3)CC2=O)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is ZNDNUGZRWHSKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-14-7-10(6-13-14)16-9-12(5-11(16)17)3-4-15(8-12)20(2,18)19/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one?
2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 298.37 g/mol, XLogP of -0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 118739400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).