5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole

C18H22N2O2 — CID 155557363

IUPAC5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole
SMILESCn1nc(-c2ccccc2)cc1C1COC2(CCCCC2)O1
InChIInChI=1S/C18H22N2O2/c1-20-16(12-15(19-20)14-8-4-2-5-9-14)17-13-21-18(22-17)10-6-3-7-11-18/h2,4-5,8-9,12,17H,3,6-7,10-11,13H2,1H3
InChIKeyHNQQIVIBFGJLKN-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.84
Rot. Bonds2

About 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole

5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole (PubChem CID 155557363) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole
PubChem CID155557363
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole
SMILESCn1nc(-c2ccccc2)cc1C1COC2(CCCCC2)O1
InChIInChI=1S/C18H22N2O2/c1-20-16(12-15(19-20)14-8-4-2-5-9-14)17-13-21-18(22-17)10-6-3-7-11-18/h2,4-5,8-9,12,17H,3,6-7,10-11,13H2,1H3
InChIKeyHNQQIVIBFGJLKN-UHFFFAOYSA-N
XLogP3.84
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Cizolirtine
CID 132412
1H-Pyrazole-1-ethanol, 3,5-dimethyl-alpha-phenyl-, 1-acetate
CID 658211
4-(4-Tert-butylphenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)-4,5-dihydro-1,3-oxazole
CID 56965285
Cizolirtine, (+)-
CID 3037765
5-(1,4-Dioxaspiro[4.6]undecan-3-yl)-1-methyl-3-phenylpyrazole
CID 155510464
3-Cyclopropyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
CID 155512954
3-[5-(1,4-Dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]benzonitrile
CID 155514759
5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-phenyl-1H-pyrazole
CID 155516159
5-(1,4-Dioxaspiro[4.5]decan-3-yl)-3-phenyl-1-propan-2-ylpyrazole
CID 155518972
3-Cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
CID 155519188
4-[5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazol-3-yl]-N,N-dimethylaniline
CID 155523066
3-[5-(1,4-Dioxaspiro[4.5]decan-3-yl)-3-phenylpyrazol-1-yl]propanenitrile
CID 155528416

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole (CID 155557363) is 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole is Cn1nc(-c2ccccc2)cc1C1COC2(CCCCC2)O1.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole?
The InChIKey is HNQQIVIBFGJLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-20-16(12-15(19-20)14-8-4-2-5-9-14)17-13-21-18(22-17)10-6-3-7-11-18/h2,4-5,8-9,12,17H,3,6-7,10-11,13H2,1H3.
What are the key properties of 5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole?
5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole has a molecular weight of 298.39 g/mol, XLogP of 3.84, 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[4.5]decan-3-yl)-1-methyl-3-phenylpyrazole is sourced from PubChem (CID 155557363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).