5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole

C17H20N2O2 — CID 155532952

IUPAC5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole
SMILESCn1nc(-c2ccccc2)cc1C1COC2(CCCC2)O1
InChIInChI=1S/C17H20N2O2/c1-19-15(11-14(18-19)13-7-3-2-4-8-13)16-12-20-17(21-16)9-5-6-10-17/h2-4,7-8,11,16H,5-6,9-10,12H2,1H3
InChIKeyWWJWKRYCDICJAH-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.45
Rot. Bonds2

About 5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole

5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole (PubChem CID 155532952) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole
PubChem CID155532952
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole
SMILESCn1nc(-c2ccccc2)cc1C1COC2(CCCC2)O1
InChIInChI=1S/C17H20N2O2/c1-19-15(11-14(18-19)13-7-3-2-4-8-13)16-12-20-17(21-16)9-5-6-10-17/h2-4,7-8,11,16H,5-6,9-10,12H2,1H3
InChIKeyWWJWKRYCDICJAH-UHFFFAOYSA-N
XLogP3.45
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole?
The IUPAC name of 5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole (CID 155532952) is 5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole?
The canonical SMILES for 5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole is Cn1nc(-c2ccccc2)cc1C1COC2(CCCC2)O1.
What is the InChIKey of 5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole?
The InChIKey is WWJWKRYCDICJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-19-15(11-14(18-19)13-7-3-2-4-8-13)16-12-20-17(21-16)9-5-6-10-17/h2-4,7-8,11,16H,5-6,9-10,12H2,1H3.
What are the key properties of 5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole?
5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole has a molecular weight of 284.36 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxaspiro[4.4]nonan-3-yl)-1-methyl-3-phenylpyrazole is sourced from PubChem (CID 155532952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).