ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate

C22H31N3O4S — CID 46097691

IUPACethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(C2CCN(S(=O)(=O)c3ccccc3C)CC2)n1
InChIInChI=1S/C22H31N3O4S/c1-6-29-21(26)18-15-20(22(3,4)5)25(23-18)17-11-13-24(14-12-17)30(27,28)19-10-8-7-9-16(19)2/h7-10,15,17H,6,11-14H2,1-5H3
InChIKeyMXJCPQWOTFLOTB-UHFFFAOYSA-N
MW433.57 g/mol
LogP3.69
Rot. Bonds5

About ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate

ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate (PubChem CID 46097691) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate
PubChem CID46097691
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Nameethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(C2CCN(S(=O)(=O)c3ccccc3C)CC2)n1
InChIInChI=1S/C22H31N3O4S/c1-6-29-21(26)18-15-20(22(3,4)5)25(23-18)17-11-13-24(14-12-17)30(27,28)19-10-8-7-9-16(19)2/h7-10,15,17H,6,11-14H2,1-5H3
InChIKeyMXJCPQWOTFLOTB-UHFFFAOYSA-N
XLogP3.69
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-tert-butyl-1-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]pyrazole-3-carboxylate
CID 46096692
ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate
CID 113074705
1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 122068242
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
4-methyl-1-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methyl]piperidine
CID 46287345
ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
CID 42284589
ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate
CID 83282464
ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate
CID 145329445
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822
(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate (CID 46097691) is ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C(C)(C)C)n(C2CCN(S(=O)(=O)c3ccccc3C)CC2)n1.
What is the InChIKey of ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate?
The InChIKey is MXJCPQWOTFLOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-6-29-21(26)18-15-20(22(3,4)5)25(23-18)17-11-13-24(14-12-17)30(27,28)19-10-8-7-9-16(19)2/h7-10,15,17H,6,11-14H2,1-5H3.
What are the key properties of ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate?
ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate has a molecular weight of 433.57 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 46097691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).