4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine

C17H14F3N5O2S — CID 16731363

IUPAC4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCc2[nH]ncc2C1c1cncnc1
InChIInChI=1S/C17H14F3N5O2S/c18-17(19,20)12-1-3-13(4-2-12)28(26,27)25-6-5-15-14(9-23-24-15)16(25)11-7-21-10-22-8-11/h1-4,7-10,16H,5-6H2,(H,23,24)
InChIKeyDFAPLCUDTXZPSZ-UHFFFAOYSA-N
MW409.39 g/mol
LogP2.55
Rot. Bonds3

About 4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine

4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine (PubChem CID 16731363) has the molecular formula C17H14F3N5O2S and a molecular weight of 409.39 g/mol. Its IUPAC name is 4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine.

Molecular Properties

Compound Name4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
PubChem CID16731363
Molecular FormulaC17H14F3N5O2S
Molecular Weight409.39 g/mol
Exact Mass409.08
IUPAC Name4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCc2[nH]ncc2C1c1cncnc1
InChIInChI=1S/C17H14F3N5O2S/c18-17(19,20)12-1-3-13(4-2-12)28(26,27)25-6-5-15-14(9-23-24-15)16(25)11-7-21-10-22-8-11/h1-4,7-10,16H,5-6H2,(H,23,24)
InChIKeyDFAPLCUDTXZPSZ-UHFFFAOYSA-N
XLogP2.55
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine?
The IUPAC name of 4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine (CID 16731363) is 4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine.
What is the SMILES notation for 4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine?
The canonical SMILES for 4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCc2[nH]ncc2C1c1cncnc1.
What is the InChIKey of 4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine?
The InChIKey is DFAPLCUDTXZPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2S/c18-17(19,20)12-1-3-13(4-2-12)28(26,27)25-6-5-15-14(9-23-24-15)16(25)11-7-21-10-22-8-11/h1-4,7-10,16H,5-6H2,(H,23,24).
What are the key properties of 4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine?
4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine has a molecular weight of 409.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine is sourced from PubChem (CID 16731363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).