(5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol

C22H29F3N4O3S — CID 137456585

IUPAC(5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
SMILESCC(C)S(=O)(=O)N1CCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C22H29F3N4O3S/c1-14(2)33(31,32)29-12-9-19-17(13-29)20(27-26-19)21(30)28-10-7-15(8-11-28)16-5-3-4-6-18(16)22(23,24)25/h3-6,14-15,21,30H,7-13H2,1-2H3,(H,26,27)
InChIKeyMTLLSYIWYBFNOK-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.40
Rot. Bonds5

About (5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol

(5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol (PubChem CID 137456585) has the molecular formula C22H29F3N4O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is (5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol.

Molecular Properties

Compound Name(5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
PubChem CID137456585
Molecular FormulaC22H29F3N4O3S
Molecular Weight486.56 g/mol
Exact Mass486.19
IUPAC Name(5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
SMILESCC(C)S(=O)(=O)N1CCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C22H29F3N4O3S/c1-14(2)33(31,32)29-12-9-19-17(13-29)20(27-26-19)21(30)28-10-7-15(8-11-28)16-5-3-4-6-18(16)22(23,24)25/h3-6,14-15,21,30H,7-13H2,1-2H3,(H,26,27)
InChIKeyMTLLSYIWYBFNOK-UHFFFAOYSA-N
XLogP3.40
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
The IUPAC name of (5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol (CID 137456585) is (5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol.
What is the SMILES notation for (5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
The canonical SMILES for (5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol is CC(C)S(=O)(=O)N1CCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.
What is the InChIKey of (5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
The InChIKey is MTLLSYIWYBFNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O3S/c1-14(2)33(31,32)29-12-9-19-17(13-29)20(27-26-19)21(30)28-10-7-15(8-11-28)16-5-3-4-6-18(16)22(23,24)25/h3-6,14-15,21,30H,7-13H2,1-2H3,(H,26,27).
What are the key properties of (5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
(5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol has a molecular weight of 486.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-ylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol is sourced from PubChem (CID 137456585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).