1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone

C13H18N4O4S — CID 131686235

IUPAC1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)[nH]n1
InChIInChI=1S/C13H18N4O4S/c1-9(18)10-5-11(15-14-10)12(19)16-6-13(7-16)3-4-17(8-13)22(2,20)21/h5H,3-4,6-8H2,1-2H3,(H,14,15)
InChIKeyJHUBUFCOJKYNQJ-UHFFFAOYSA-N
MW326.38 g/mol
LogP-0.28
Rot. Bonds3

About 1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone

1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone (PubChem CID 131686235) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone
PubChem CID131686235
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Name1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)[nH]n1
InChIInChI=1S/C13H18N4O4S/c1-9(18)10-5-11(15-14-10)12(19)16-6-13(7-16)3-4-17(8-13)22(2,20)21/h5H,3-4,6-8H2,1-2H3,(H,14,15)
InChIKeyJHUBUFCOJKYNQJ-UHFFFAOYSA-N
XLogP-0.28
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone
CID 155872480
N-[[(3S,3aR,7aR)-5-(3-acetyl-1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 131689629
[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
CID 131680204
N-[[(3S,3aR,7aR)-5-(3-acetyl-1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155869611
(7-ethylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1,3-thiazol-4-yl)methanone
CID 97392729
[(1R,2R)-2-methylcyclopropyl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
CID 97392876
(2-methylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone
CID 131638627
1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile
CID 131685321
1-[5-(4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)-1H-pyrazol-3-yl]ethanone
CID 131688050
[(5R)-2-methyl-2,7-diazaspiro[4.5]decan-7-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 95229385
(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56759251
1-[5-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 56877097

Frequently Asked Questions

What is the IUPAC name of 1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone (CID 131686235) is 1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone is CC(=O)c1cc(C(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)[nH]n1.
What is the InChIKey of 1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone?
The InChIKey is JHUBUFCOJKYNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-9(18)10-5-11(15-14-10)12(19)16-6-13(7-16)3-4-17(8-13)22(2,20)21/h5H,3-4,6-8H2,1-2H3,(H,14,15).
What are the key properties of 1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone?
1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone has a molecular weight of 326.38 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 131686235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).