2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C21H18FN3O3 — CID 42596817

IUPAC2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCc2[nH]nc(-c3ccccc3F)c2C1
InChIInChI=1S/C21H18FN3O3/c22-16-4-2-1-3-14(16)21-15-11-25(8-7-17(15)23-24-21)20(26)10-13-5-6-18-19(9-13)28-12-27-18/h1-6,9H,7-8,10-12H2,(H,23,24)
InChIKeyXHKJKQJWJGCNTF-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.07
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 42596817) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID42596817
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCc2[nH]nc(-c3ccccc3F)c2C1
InChIInChI=1S/C21H18FN3O3/c22-16-4-2-1-3-14(16)21-15-11-25(8-7-17(15)23-24-21)20(26)10-13-5-6-18-19(9-13)28-12-27-18/h1-6,9H,7-8,10-12H2,(H,23,24)
InChIKeyXHKJKQJWJGCNTF-UHFFFAOYSA-N
XLogP3.07
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 42596817) is 2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCc2[nH]nc(-c3ccccc3F)c2C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is XHKJKQJWJGCNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c22-16-4-2-1-3-14(16)21-15-11-25(8-7-17(15)23-24-21)20(26)10-13-5-6-18-19(9-13)28-12-27-18/h1-6,9H,7-8,10-12H2,(H,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 379.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 42596817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).