[3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone

C21H17F4N3O2 — CID 172896060

IUPAC[3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESO=C(c1ccc(CO)c(F)c1)N1CCc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C21H17F4N3O2/c22-17-9-13(4-5-14(17)11-29)20(30)28-7-6-18-16(10-28)19(27-26-18)12-2-1-3-15(8-12)21(23,24)25/h1-5,8-9,29H,6-7,10-11H2,(H,26,27)
InChIKeyDQYJPMKARYJTDH-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.93
Rot. Bonds3

About [3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone

[3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 172896060) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is [3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
PubChem CID172896060
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name[3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESO=C(c1ccc(CO)c(F)c1)N1CCc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C21H17F4N3O2/c22-17-9-13(4-5-14(17)11-29)20(30)28-7-6-18-16(10-28)19(27-26-18)12-2-1-3-15(8-12)21(23,24)25/h1-5,8-9,29H,6-7,10-11H2,(H,26,27)
InChIKeyDQYJPMKARYJTDH-UHFFFAOYSA-N
XLogP3.93
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The IUPAC name of [3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone (CID 172896060) is [3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone.
What is the SMILES notation for [3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The canonical SMILES for [3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone is O=C(c1ccc(CO)c(F)c1)N1CCc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2C1.
What is the InChIKey of [3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The InChIKey is DQYJPMKARYJTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c22-17-9-13(4-5-14(17)11-29)20(30)28-7-6-18-16(10-28)19(27-26-18)12-2-1-3-15(8-12)21(23,24)25/h1-5,8-9,29H,6-7,10-11H2,(H,26,27).
What are the key properties of [3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
[3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 419.38 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(hydroxymethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 172896060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).