3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole

C13H20N2OS — CID 79919153

IUPAC3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
SMILESCc1ccn(C2CCOC3(CCSCC3)C2)n1
InChIInChI=1S/C13H20N2OS/c1-11-2-6-15(14-11)12-3-7-16-13(10-12)4-8-17-9-5-13/h2,6,12H,3-5,7-10H2,1H3
InChIKeyCJOZDAKPPKUHDH-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.81
Rot. Bonds1

About 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole

3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole (PubChem CID 79919153) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole.

Molecular Properties

Compound Name3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
PubChem CID79919153
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
SMILESCc1ccn(C2CCOC3(CCSCC3)C2)n1
InChIInChI=1S/C13H20N2OS/c1-11-2-6-15(14-11)12-3-7-16-13(10-12)4-8-17-9-5-13/h2,6,12H,3-5,7-10H2,1H3
InChIKeyCJOZDAKPPKUHDH-UHFFFAOYSA-N
XLogP2.81
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79920836
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 79894303
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazol-3-amine
CID 79903246
1-(6-oxaspiro[4.5]decan-9-yl)pyrazole-3-carboxylic acid
CID 79893998
3,5-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-amine
CID 79903937
4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole
CID 81449694
N-methyl-1-[3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methanamine
CID 79922823
2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)imidazole-4-sulfonyl chloride
CID 79908468
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344151
4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79908715
N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 79910305
4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole
CID 79911649

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole?
The IUPAC name of 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole (CID 79919153) is 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole.
What is the SMILES notation for 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole?
The canonical SMILES for 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole is Cc1ccn(C2CCOC3(CCSCC3)C2)n1.
What is the InChIKey of 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole?
The InChIKey is CJOZDAKPPKUHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-11-2-6-15(14-11)12-3-7-16-13(10-12)4-8-17-9-5-13/h2,6,12H,3-5,7-10H2,1H3.
What are the key properties of 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole?
3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole has a molecular weight of 252.38 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole is sourced from PubChem (CID 79919153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).