methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate

C12H19N3O4S — CID 115536279

IUPACmethyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1
InChIInChI=1S/C12H19N3O4S/c1-8-11(9(2)14-13-8)20(17,18)15-6-4-5-10(7-15)12(16)19-3/h10H,4-7H2,1-3H3,(H,13,14)/t10-/m0/s1
InChIKeyIUSZMAXLJWLTFE-JTQLQIEISA-N
MW301.37 g/mol
LogP0.60
Rot. Bonds3

About methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate

methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate (PubChem CID 115536279) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate
PubChem CID115536279
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Namemethyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1
InChIInChI=1S/C12H19N3O4S/c1-8-11(9(2)14-13-8)20(17,18)15-6-4-5-10(7-15)12(16)19-3/h10H,4-7H2,1-3H3,(H,13,14)/t10-/m0/s1
InChIKeyIUSZMAXLJWLTFE-JTQLQIEISA-N
XLogP0.60
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]ethanone
CID 63845404
N-cyclopentyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 110335763
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 110335758
[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119403670
1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355764
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 110335805
N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 110335778
4-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carbonyl]amino]butanoic acid
CID 119352502
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(pyrrolidin-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119514471
[4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride
CID 119520705
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
N-[1-(aminomethyl)cyclopentyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride
CID 119568257

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate (CID 115536279) is methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1.
What is the InChIKey of methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The InChIKey is IUSZMAXLJWLTFE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8-11(9(2)14-13-8)20(17,18)15-6-4-5-10(7-15)12(16)19-3/h10H,4-7H2,1-3H3,(H,13,14)/t10-/m0/s1.
What are the key properties of methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate?
methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 115536279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).