ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate

C12H18ClN3O4S — CID 106150775

IUPACethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(Cl)cnn2C)C1
InChIInChI=1S/C12H18ClN3O4S/c1-3-20-12(17)9-5-4-6-16(8-9)21(18,19)11-10(13)7-14-15(11)2/h7,9H,3-6,8H2,1-2H3/t9-/m1/s1
InChIKeyYDKMRHOOTOMUDJ-SECBINFHSA-N
MW335.81 g/mol
LogP1.04
Rot. Bonds4

About ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate

ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 106150775) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate
PubChem CID106150775
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Nameethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(Cl)cnn2C)C1
InChIInChI=1S/C12H18ClN3O4S/c1-3-20-12(17)9-5-4-6-16(8-9)21(18,19)11-10(13)7-14-15(11)2/h7,9H,3-6,8H2,1-2H3/t9-/m1/s1
InChIKeyYDKMRHOOTOMUDJ-SECBINFHSA-N
XLogP1.04
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 106467205
3-bromo-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine
CID 106316012
ethyl (3R)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylate
CID 1273285
ethyl (3S)-1-(1H-pyrazol-5-ylsulfonyl)piperidine-3-carboxylate
CID 102693712
ethyl 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate
CID 103815305
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 42997517
ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 103100561
ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
CID 7299644
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate (CID 106150775) is ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(Cl)cnn2C)C1.
What is the InChIKey of ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is YDKMRHOOTOMUDJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H18ClN3O4S/c1-3-20-12(17)9-5-4-6-16(8-9)21(18,19)11-10(13)7-14-15(11)2/h7,9H,3-6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 335.81 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 106150775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).