1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole

C14H22N2O3S — CID 125461927

IUPAC1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole
SMILESCn1cc(S(=O)(=O)C[C@@H]2CCC3(CCCCC3)O2)cn1
InChIInChI=1S/C14H22N2O3S/c1-16-10-13(9-15-16)20(17,18)11-12-5-8-14(19-12)6-3-2-4-7-14/h9-10,12H,2-8,11H2,1H3/t12-/m0/s1
InChIKeyPNZNXZOQHDOSSP-LBPRGKRZSA-N
MW298.41 g/mol
LogP2.08
Rot. Bonds3

About 1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole

1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole (PubChem CID 125461927) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole.

Molecular Properties

Compound Name1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole
PubChem CID125461927
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole
SMILESCn1cc(S(=O)(=O)C[C@@H]2CCC3(CCCCC3)O2)cn1
InChIInChI=1S/C14H22N2O3S/c1-16-10-13(9-15-16)20(17,18)11-12-5-8-14(19-12)6-3-2-4-7-14/h9-10,12H,2-8,11H2,1H3/t12-/m0/s1
InChIKeyPNZNXZOQHDOSSP-LBPRGKRZSA-N
XLogP2.08
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole?
The IUPAC name of 1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole (CID 125461927) is 1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole.
What is the SMILES notation for 1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole?
The canonical SMILES for 1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole is Cn1cc(S(=O)(=O)C[C@@H]2CCC3(CCCCC3)O2)cn1.
What is the InChIKey of 1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole?
The InChIKey is PNZNXZOQHDOSSP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-16-10-13(9-15-16)20(17,18)11-12-5-8-14(19-12)6-3-2-4-7-14/h9-10,12H,2-8,11H2,1H3/t12-/m0/s1.
What are the key properties of 1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole?
1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole has a molecular weight of 298.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methylsulfonyl]pyrazole is sourced from PubChem (CID 125461927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).