(3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol

C16H26N2O2S — CID 115990432

IUPAC(3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
SMILESCCc1nn(C)cc1C(O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H26N2O2S/c1-3-14-13(11-18(2)17-14)15(19)12-4-7-20-16(10-12)5-8-21-9-6-16/h11-12,15,19H,3-10H2,1-2H3
InChIKeyRAHFEEJETKXBDR-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.71
Rot. Bonds3

About (3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol

(3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol (PubChem CID 115990432) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is (3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol.

Molecular Properties

Compound Name(3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
PubChem CID115990432
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name(3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
SMILESCCc1nn(C)cc1C(O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H26N2O2S/c1-3-14-13(11-18(2)17-14)15(19)12-4-7-20-16(10-12)5-8-21-9-6-16/h11-12,15,19H,3-10H2,1-2H3
InChIKeyRAHFEEJETKXBDR-UHFFFAOYSA-N
XLogP2.71
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,9-dioxaspiro[5.5]undecan-4-yl-(3-ethyl-1-methylpyrazol-4-yl)methanol
CID 115990440
(3-ethyl-1-methylpyrazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 102812619
(2-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 114554117
(1,5-dimethylpyrazol-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79912631
(2-fluoro-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 115823530
(3-ethyl-6-methylpyridazin-4-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 105116217
1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol
CID 105116776
(3-ethyl-1-methylpyrazol-5-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 105116233
(3-methylfuran-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 104800791
(4-ethylthiadiazol-5-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 105112753
(2-ethoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79900352
2-ethylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79921924

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
The IUPAC name of (3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol (CID 115990432) is (3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol.
What is the SMILES notation for (3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
The canonical SMILES for (3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol is CCc1nn(C)cc1C(O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of (3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
The InChIKey is RAHFEEJETKXBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-14-13(11-18(2)17-14)15(19)12-4-7-20-16(10-12)5-8-21-9-6-16/h11-12,15,19H,3-10H2,1-2H3.
What are the key properties of (3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
(3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol has a molecular weight of 310.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol is sourced from PubChem (CID 115990432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).