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

C17H17N7O3 — CID 46990457

IUPAC1-[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESO=C(CCn1cnnn1)N1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1
InChIInChI=1S/C17H17N7O3/c25-16(4-6-24-9-18-21-22-24)23-5-3-13-12(8-23)17(20-19-13)11-1-2-14-15(7-11)27-10-26-14/h1-2,7,9H,3-6,8,10H2,(H,19,20)
InChIKeyGHBZQDFJKDIYAJ-UHFFFAOYSA-N
MW367.37 g/mol
LogP0.77
Rot. Bonds4

About 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

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 (PubChem CID 46990457) has the molecular formula C17H17N7O3 and a molecular weight of 367.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID46990457
Molecular FormulaC17H17N7O3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESO=C(CCn1cnnn1)N1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1
InChIInChI=1S/C17H17N7O3/c25-16(4-6-24-9-18-21-22-24)23-5-3-13-12(8-23)17(20-19-13)11-1-2-14-15(7-11)27-10-26-14/h1-2,7,9H,3-6,8,10H2,(H,19,20)
InChIKeyGHBZQDFJKDIYAJ-UHFFFAOYSA-N
XLogP0.77
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCn1cnnn1)N1CCc2[nH]nc(-c3ccc4c(c3)OCO4)c2C1.
What is the InChIKey of 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?
The InChIKey is GHBZQDFJKDIYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O3/c25-16(4-6-24-9-18-21-22-24)23-5-3-13-12(8-23)17(20-19-13)11-1-2-14-15(7-11)27-10-26-14/h1-2,7,9H,3-6,8,10H2,(H,19,20).
What are the key properties of 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?
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 has a molecular weight of 367.37 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46990457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).