1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole

C17H20N2O3 — CID 155565306

IUPAC1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole
SMILESCn1nc(-c2ccccc2)cc1C1COC2(CCOCC2)O1
InChIInChI=1S/C17H20N2O3/c1-19-15(11-14(18-19)13-5-3-2-4-6-13)16-12-21-17(22-16)7-9-20-10-8-17/h2-6,11,16H,7-10,12H2,1H3
InChIKeyITWJKJAFTSBXPP-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.68
Rot. Bonds2

About 1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole

1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole (PubChem CID 155565306) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole.

Molecular Properties

Compound Name1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole
PubChem CID155565306
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole
SMILESCn1nc(-c2ccccc2)cc1C1COC2(CCOCC2)O1
InChIInChI=1S/C17H20N2O3/c1-19-15(11-14(18-19)13-5-3-2-4-6-13)16-12-21-17(22-16)7-9-20-10-8-17/h2-6,11,16H,7-10,12H2,1H3
InChIKeyITWJKJAFTSBXPP-UHFFFAOYSA-N
XLogP2.68
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole?
The IUPAC name of 1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole (CID 155565306) is 1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole.
What is the SMILES notation for 1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole?
The canonical SMILES for 1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole is Cn1nc(-c2ccccc2)cc1C1COC2(CCOCC2)O1.
What is the InChIKey of 1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole?
The InChIKey is ITWJKJAFTSBXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-19-15(11-14(18-19)13-5-3-2-4-6-13)16-12-21-17(22-16)7-9-20-10-8-17/h2-6,11,16H,7-10,12H2,1H3.
What are the key properties of 1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole?
1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole has a molecular weight of 300.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-5-(1,4,8-trioxaspiro[4.5]decan-3-yl)pyrazole is sourced from PubChem (CID 155565306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).