(1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone

C14H20N2OS — CID 171944073

IUPAC(1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCC(C)n1cc(C(=O)C2CC3CCC(C2)S3)cn1
InChIInChI=1S/C14H20N2OS/c1-9(2)16-8-11(7-15-16)14(17)10-5-12-3-4-13(6-10)18-12/h7-10,12-13H,3-6H2,1-2H3
InChIKeyXVMGXIGXQJUCJI-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.32
Rot. Bonds3

About (1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone

(1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171944073) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is (1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171944073
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name(1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCC(C)n1cc(C(=O)C2CC3CCC(C2)S3)cn1
InChIInChI=1S/C14H20N2OS/c1-9(2)16-8-11(7-15-16)14(17)10-5-12-3-4-13(6-10)18-12/h7-10,12-13H,3-6H2,1-2H3
InChIKeyXVMGXIGXQJUCJI-UHFFFAOYSA-N
XLogP3.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171944073) is (1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone is CC(C)n1cc(C(=O)C2CC3CCC(C2)S3)cn1.
What is the InChIKey of (1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is XVMGXIGXQJUCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-9(2)16-8-11(7-15-16)14(17)10-5-12-3-4-13(6-10)18-12/h7-10,12-13H,3-6H2,1-2H3.
What are the key properties of (1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
(1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 264.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171944073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).