3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole

C19H20N2O3 — CID 175643181

IUPAC3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole
SMILESCn1ccc(-c2ccc3cc(OCC4COCCO4)ccc3c2)n1
InChIInChI=1S/C19H20N2O3/c1-21-7-6-19(20-21)16-3-2-15-11-17(5-4-14(15)10-16)24-13-18-12-22-8-9-23-18/h2-7,10-11,18H,8-9,12-13H2,1H3
InChIKeyNKCNKWQDVYICEB-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.03
Rot. Bonds4

About 3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole

3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole (PubChem CID 175643181) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole
PubChem CID175643181
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole
SMILESCn1ccc(-c2ccc3cc(OCC4COCCO4)ccc3c2)n1
InChIInChI=1S/C19H20N2O3/c1-21-7-6-19(20-21)16-3-2-15-11-17(5-4-14(15)10-16)24-13-18-12-22-8-9-23-18/h2-7,10-11,18H,8-9,12-13H2,1H3
InChIKeyNKCNKWQDVYICEB-UHFFFAOYSA-N
XLogP3.03
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole?
The IUPAC name of 3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole (CID 175643181) is 3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole.
What is the SMILES notation for 3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole?
The canonical SMILES for 3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole is Cn1ccc(-c2ccc3cc(OCC4COCCO4)ccc3c2)n1.
What is the InChIKey of 3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole?
The InChIKey is NKCNKWQDVYICEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-21-7-6-19(20-21)16-3-2-15-11-17(5-4-14(15)10-16)24-13-18-12-22-8-9-23-18/h2-7,10-11,18H,8-9,12-13H2,1H3.
What are the key properties of 3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole?
3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole has a molecular weight of 324.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole is sourced from PubChem (CID 175643181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).