(4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

C22H21F2N3O4S — CID 33075168

IUPAC(4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1ccc(-n2cccn2)cc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H21F2N3O4S/c23-18-4-7-20(24)21(14-18)32(29,30)26-12-8-17(9-13-26)22(28)31-15-16-2-5-19(6-3-16)27-11-1-10-25-27/h1-7,10-11,14,17H,8-9,12-13,15H2
InChIKeyACGZAEYVNDLZFO-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.29
Rot. Bonds6

About (4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

(4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 33075168) has the molecular formula C22H21F2N3O4S and a molecular weight of 461.49 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID33075168
Molecular FormulaC22H21F2N3O4S
Molecular Weight461.49 g/mol
Exact Mass461.12
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1ccc(-n2cccn2)cc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H21F2N3O4S/c23-18-4-7-20(24)21(14-18)32(29,30)26-12-8-17(9-13-26)22(28)31-15-16-2-5-19(6-3-16)27-11-1-10-25-27/h1-7,10-11,14,17H,8-9,12-13,15H2
InChIKeyACGZAEYVNDLZFO-UHFFFAOYSA-N
XLogP3.29
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 34160582
(4-pyrazol-1-ylphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 16566087
(6-methoxynaphthalen-2-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55554776
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 33075196
(4-pyrazol-1-ylphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46514071
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 27793157
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460078
2,5-difluoro-N-[(4-pyrazol-1-ylphenyl)methyl]benzenesulfonamide
CID 22205165
(4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate
CID 60607313
2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394636
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 33075168) is (4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is O=C(OCc1ccc(-n2cccn2)cc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ACGZAEYVNDLZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4S/c23-18-4-7-20(24)21(14-18)32(29,30)26-12-8-17(9-13-26)22(28)31-15-16-2-5-19(6-3-16)27-11-1-10-25-27/h1-7,10-11,14,17H,8-9,12-13,15H2.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
(4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 461.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 33075168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).