4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one

C18H22N2O2S — CID 90371452

IUPAC4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one
SMILESCC1=NN(CC(=O)c2ccsc2)C(=O)C1(C)[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H22N2O2S/c1-11-18(2,15-8-12-3-4-13(15)7-12)17(22)20(19-11)9-16(21)14-5-6-23-10-14/h5-6,10,12-13,15H,3-4,7-9H2,1-2H3/t12-,13+,15-,18?/m0/s1
InChIKeyVUJBNJOUWUPGHG-OKZNRKQUSA-N
MW330.45 g/mol
LogP3.59
Rot. Bonds4

About 4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one

4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one (PubChem CID 90371452) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one.

Molecular Properties

Compound Name4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one
PubChem CID90371452
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one
SMILESCC1=NN(CC(=O)c2ccsc2)C(=O)C1(C)[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H22N2O2S/c1-11-18(2,15-8-12-3-4-13(15)7-12)17(22)20(19-11)9-16(21)14-5-6-23-10-14/h5-6,10,12-13,15H,3-4,7-9H2,1-2H3/t12-,13+,15-,18?/m0/s1
InChIKeyVUJBNJOUWUPGHG-OKZNRKQUSA-N
XLogP3.59
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one?
The IUPAC name of 4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one (CID 90371452) is 4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one.
What is the SMILES notation for 4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one?
The canonical SMILES for 4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one is CC1=NN(CC(=O)c2ccsc2)C(=O)C1(C)[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one?
The InChIKey is VUJBNJOUWUPGHG-OKZNRKQUSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-11-18(2,15-8-12-3-4-13(15)7-12)17(22)20(19-11)9-16(21)14-5-6-23-10-14/h5-6,10,12-13,15H,3-4,7-9H2,1-2H3/t12-,13+,15-,18?/m0/s1.
What are the key properties of 4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one?
4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one has a molecular weight of 330.45 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-(2-oxo-2-thiophen-3-ylethyl)pyrazol-3-one is sourced from PubChem (CID 90371452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).