1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine

C19H17ClF3N3O3S — CID 5159139

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC(c2cc(-c3ccco3)n[nH]2)CC1
InChIInChI=1S/C19H17ClF3N3O3S/c20-14-4-3-13(19(21,22)23)10-18(14)30(27,28)26-7-5-12(6-8-26)15-11-16(25-24-15)17-2-1-9-29-17/h1-4,9-12H,5-8H2,(H,24,25)
InChIKeyZLNPDEMERZYZOY-UHFFFAOYSA-N
MW459.88 g/mol
LogP4.91
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine

1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine (PubChem CID 5159139) has the molecular formula C19H17ClF3N3O3S and a molecular weight of 459.88 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine
PubChem CID5159139
Molecular FormulaC19H17ClF3N3O3S
Molecular Weight459.88 g/mol
Exact Mass459.06
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC(c2cc(-c3ccco3)n[nH]2)CC1
InChIInChI=1S/C19H17ClF3N3O3S/c20-14-4-3-13(19(21,22)23)10-18(14)30(27,28)26-7-5-12(6-8-26)15-11-16(25-24-15)17-2-1-9-29-17/h1-4,9-12H,5-8H2,(H,24,25)
InChIKeyZLNPDEMERZYZOY-UHFFFAOYSA-N
XLogP4.91
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine (CID 5159139) is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine is O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC(c2cc(-c3ccco3)n[nH]2)CC1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine?
The InChIKey is ZLNPDEMERZYZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O3S/c20-14-4-3-13(19(21,22)23)10-18(14)30(27,28)26-7-5-12(6-8-26)15-11-16(25-24-15)17-2-1-9-29-17/h1-4,9-12H,5-8H2,(H,24,25).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine?
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine has a molecular weight of 459.88 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 5159139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).