1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one

C16H23N3O3S — CID 86785606

IUPAC1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)CCn1cccn1)[C@@H]3C2
InChIInChI=1S/C16H23N3O3S/c1-15(2)12-4-6-16(15)11-23(21,22)19(13(16)10-12)14(20)5-9-18-8-3-7-17-18/h3,7-8,12-13H,4-6,9-11H2,1-2H3/t12-,13-,16-/m1/s1
InChIKeyITEYVQFNOBPAPM-XJKCOSOUSA-N
MW337.45 g/mol
LogP1.64
Rot. Bonds3

About 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one

1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 86785606) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID86785606
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)CCn1cccn1)[C@@H]3C2
InChIInChI=1S/C16H23N3O3S/c1-15(2)12-4-6-16(15)11-23(21,22)19(13(16)10-12)14(20)5-9-18-8-3-7-17-18/h3,7-8,12-13H,4-6,9-11H2,1-2H3/t12-,13-,16-/m1/s1
InChIKeyITEYVQFNOBPAPM-XJKCOSOUSA-N
XLogP1.64
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one (CID 86785606) is 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)CCn1cccn1)[C@@H]3C2.
What is the InChIKey of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is ITEYVQFNOBPAPM-XJKCOSOUSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-15(2)12-4-6-16(15)11-23(21,22)19(13(16)10-12)14(20)5-9-18-8-3-7-17-18/h3,7-8,12-13H,4-6,9-11H2,1-2H3/t12-,13-,16-/m1/s1.
What are the key properties of 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one?
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 337.45 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 86785606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).