methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate

C12H18ClN3O4S — CID 4990872

IUPACmethyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C12H18ClN3O4S/c1-8-10(11(13)15(2)14-8)21(18,19)16-7-5-4-6-9(16)12(17)20-3/h9H,4-7H2,1-3H3
InChIKeyZEIWZERBXIXEJS-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.10
Rot. Bonds3

About methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate

methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate (PubChem CID 4990872) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate
PubChem CID4990872
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Namemethyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C12H18ClN3O4S/c1-8-10(11(13)15(2)14-8)21(18,19)16-7-5-4-6-9(16)12(17)20-3/h9H,4-7H2,1-3H3
InChIKeyZEIWZERBXIXEJS-UHFFFAOYSA-N
XLogP1.10
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpyrrolidine-2-carboxamide
CID 92952190
ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate
CID 70752628
methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate
CID 61041426
methyl 1-(5-chloro-1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
CID 43415551
methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 93038597
methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate
CID 113330736
methyl (2R)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836483
methyl (2R)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836493
methyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylate
CID 103100590
4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole
CID 166186757
methyl (2R)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-2-carboxylate
CID 103847980
methyl 1-cyclopropylsulfonylpiperidine-2-carboxylate
CID 79033025

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate (CID 4990872) is methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate is COC(=O)C1CCCCN1S(=O)(=O)c1c(C)nn(C)c1Cl.
What is the InChIKey of methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate?
The InChIKey is ZEIWZERBXIXEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O4S/c1-8-10(11(13)15(2)14-8)21(18,19)16-7-5-4-6-9(16)12(17)20-3/h9H,4-7H2,1-3H3.
What are the key properties of methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate?
methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate has a molecular weight of 335.81 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 4990872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).