(2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone

C16H24N2O2S — CID 105119876

IUPAC(2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESCCn1nc(C)cc1C(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H24N2O2S/c1-3-18-14(10-12(2)17-18)15(19)13-4-7-20-16(11-13)5-8-21-9-6-16/h10,13H,3-9,11H2,1-2H3
InChIKeyGTXWFPVPPMBOLC-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.09
Rot. Bonds3

About (2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone

(2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (PubChem CID 105119876) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
PubChem CID105119876
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESCCn1nc(C)cc1C(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H24N2O2S/c1-3-18-14(10-12(2)17-18)15(19)13-4-7-20-16(11-13)5-8-21-9-6-16/h10,13H,3-9,11H2,1-2H3
InChIKeyGTXWFPVPPMBOLC-UHFFFAOYSA-N
XLogP3.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethyl-5-methylpyrazol-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 105119105
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 106754728
(2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788424
(3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 105119728
(1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79922079
(3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788360
(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 81494502
(5-ethylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788169
(2,6-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788319
(2-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79920949
(4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79912433
3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79919153

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (CID 105119876) is (2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is CCn1nc(C)cc1C(=O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of (2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is GTXWFPVPPMBOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-18-14(10-12(2)17-18)15(19)13-4-7-20-16(11-13)5-8-21-9-6-16/h10,13H,3-9,11H2,1-2H3.
What are the key properties of (2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
(2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 308.45 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 105119876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).