(1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone

C14H20N2O2S — CID 79922079

IUPAC(1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESCn1cc(C(=O)C2CCOC3(CCSCC3)C2)cn1
InChIInChI=1S/C14H20N2O2S/c1-16-10-12(9-15-16)13(17)11-2-5-18-14(8-11)3-6-19-7-4-14/h9-11H,2-8H2,1H3
InChIKeyVMVXSBSKHZZOBA-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.30
Rot. Bonds2

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

(1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (PubChem CID 79922079) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
PubChem CID79922079
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESCn1cc(C(=O)C2CCOC3(CCSCC3)C2)cn1
InChIInChI=1S/C14H20N2O2S/c1-16-10-12(9-15-16)13(17)11-2-5-18-14(8-11)3-6-19-7-4-14/h9-11H,2-8H2,1H3
InChIKeyVMVXSBSKHZZOBA-UHFFFAOYSA-N
XLogP2.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79912433
(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 81494502
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 106754728
6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone
CID 102923198
(3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788360
furan-3-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921246
(2-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79920949
(2,6-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788319
(2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788424
(4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 116581898
(2-ethyl-5-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 105119876
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone
CID 79912888

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (CID 79922079) is (1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is Cn1cc(C(=O)C2CCOC3(CCSCC3)C2)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is VMVXSBSKHZZOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-16-10-12(9-15-16)13(17)11-2-5-18-14(8-11)3-6-19-7-4-14/h9-11H,2-8H2,1H3.
What are the key properties of (1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
(1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 280.39 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 79922079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).