4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole

C17H16N2O2 — CID 166365216

IUPAC4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole
SMILESc1cc(-c2ccc(C3OCCCO3)cc2)c2cn[nH]c2c1
InChIInChI=1S/C17H16N2O2/c1-3-14(15-11-18-19-16(15)4-1)12-5-7-13(8-6-12)17-20-9-2-10-21-17/h1,3-8,11,17H,2,9-10H2,(H,18,19)
InChIKeyWFFUTTAOIHFDDS-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.67
Rot. Bonds2

About 4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole

4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole (PubChem CID 166365216) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole.

Molecular Properties

Compound Name4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole
PubChem CID166365216
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole
SMILESc1cc(-c2ccc(C3OCCCO3)cc2)c2cn[nH]c2c1
InChIInChI=1S/C17H16N2O2/c1-3-14(15-11-18-19-16(15)4-1)12-5-7-13(8-6-12)17-20-9-2-10-21-17/h1,3-8,11,17H,2,9-10H2,(H,18,19)
InChIKeyWFFUTTAOIHFDDS-UHFFFAOYSA-N
XLogP3.67
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole?
The IUPAC name of 4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole (CID 166365216) is 4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole.
What is the SMILES notation for 4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole?
The canonical SMILES for 4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole is c1cc(-c2ccc(C3OCCCO3)cc2)c2cn[nH]c2c1.
What is the InChIKey of 4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole?
The InChIKey is WFFUTTAOIHFDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-3-14(15-11-18-19-16(15)4-1)12-5-7-13(8-6-12)17-20-9-2-10-21-17/h1,3-8,11,17H,2,9-10H2,(H,18,19).
What are the key properties of 4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole?
4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole has a molecular weight of 280.33 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dioxan-2-yl)phenyl]-1H-indazole is sourced from PubChem (CID 166365216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).