1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone

C14H23N3O3S — CID 97069115

IUPAC1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
SMILESCc1cc([C@H]2CCCN(C(=O)CS(=O)(=O)C(C)C)C2)n[nH]1
InChIInChI=1S/C14H23N3O3S/c1-10(2)21(19,20)9-14(18)17-6-4-5-12(8-17)13-7-11(3)15-16-13/h7,10,12H,4-6,8-9H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeySSSMCVCVOXUNPN-LBPRGKRZSA-N
MW313.42 g/mol
LogP1.25
Rot. Bonds4

About 1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone

1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone (PubChem CID 97069115) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
PubChem CID97069115
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
SMILESCc1cc([C@H]2CCCN(C(=O)CS(=O)(=O)C(C)C)C2)n[nH]1
InChIInChI=1S/C14H23N3O3S/c1-10(2)21(19,20)9-14(18)17-6-4-5-12(8-17)13-7-11(3)15-16-13/h7,10,12H,4-6,8-9H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeySSSMCVCVOXUNPN-LBPRGKRZSA-N
XLogP1.25
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
CID 71871656
2-(2,3-dihydro-1H-inden-5-yl)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 96514421
2-cyclopent-2-en-1-yl-1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 71926754
2-(4-hydroxyphenyl)sulfanyl-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 124848351
1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 96514407
[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 97069118
1-[3-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 71926835
1-[3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 96514400
2-[benzyl(methyl)amino]-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 97069110
2-(2-methoxyphenyl)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 96514522
1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 71926811
1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 97004347

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone?
The IUPAC name of 1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone (CID 97069115) is 1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone.
What is the SMILES notation for 1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone?
The canonical SMILES for 1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone is Cc1cc([C@H]2CCCN(C(=O)CS(=O)(=O)C(C)C)C2)n[nH]1.
What is the InChIKey of 1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone?
The InChIKey is SSSMCVCVOXUNPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-10(2)21(19,20)9-14(18)17-6-4-5-12(8-17)13-7-11(3)15-16-13/h7,10,12H,4-6,8-9H2,1-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone?
1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone has a molecular weight of 313.42 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone is sourced from PubChem (CID 97069115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).