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

C20H17N3O5 — CID 56754424

IUPAC[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone
SMILESO=C(c1c(O)cccc1O)N1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1
InChIInChI=1S/C20H17N3O5/c24-14-2-1-3-15(25)18(14)20(26)23-7-6-13-12(9-23)19(22-21-13)11-4-5-16-17(8-11)28-10-27-16/h1-5,8,24-25H,6-7,9-10H2,(H,21,22)
InChIKeyYOCYWTOVIIHEAP-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.42
Rot. Bonds2

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

[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone (PubChem CID 56754424) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone
PubChem CID56754424
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone
SMILESO=C(c1c(O)cccc1O)N1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1
InChIInChI=1S/C20H17N3O5/c24-14-2-1-3-15(25)18(14)20(26)23-7-6-13-12(9-23)19(22-21-13)11-4-5-16-17(8-11)28-10-27-16/h1-5,8,24-25H,6-7,9-10H2,(H,21,22)
InChIKeyYOCYWTOVIIHEAP-UHFFFAOYSA-N
XLogP2.42
TPSA107.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(tetrazol-1-yl)propan-1-one
CID 46990457
1,3-benzodioxol-5-yl-[3-(2,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 30897012
(3-chlorophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750013
(3-hydroxy-2-pyridinyl)-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 56870256
3-(1,3-benzodioxol-5-yl)-5-[(6-methyl-2-pyridinyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 26409363
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dimethoxyphenyl)methanone
CID 108750140
3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 42511567
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-fluorophenyl)methanone
CID 108726007
furan-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 53185455
[3-(3-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone
CID 42510874
5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 16668262
(2-chlorophenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750151

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone (CID 56754424) is [3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone is O=C(c1c(O)cccc1O)N1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone?
The InChIKey is YOCYWTOVIIHEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c24-14-2-1-3-15(25)18(14)20(26)23-7-6-13-12(9-23)19(22-21-13)11-4-5-16-17(8-11)28-10-27-16/h1-5,8,24-25H,6-7,9-10H2,(H,21,22).
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone?
[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone has a molecular weight of 379.37 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone is sourced from PubChem (CID 56754424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).