6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

C21H28FN3O5S — CID 159747029

IUPAC6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESC[C@@H](CS(=O)(=O)CCCC1Cn2c(=O)[nH]c(=O)n2C1)c1cc(F)cc(OCC2CC2)c1
InChIInChI=1S/C21H28FN3O5S/c1-14(17-7-18(22)9-19(8-17)30-12-15-4-5-15)13-31(28,29)6-2-3-16-10-24-20(26)23-21(27)25(24)11-16/h7-9,14-16H,2-6,10-13H2,1H3,(H,23,26,27)/t14-/m0/s1
InChIKeyNDDZVUNXGUFQET-AWEZNQCLSA-N
MW453.54 g/mol
LogP1.89
Rot. Bonds10

About 6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (PubChem CID 159747029) has the molecular formula C21H28FN3O5S and a molecular weight of 453.54 g/mol. Its IUPAC name is 6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.

Molecular Properties

Compound Name6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
PubChem CID159747029
Molecular FormulaC21H28FN3O5S
Molecular Weight453.54 g/mol
Exact Mass453.17
IUPAC Name6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESC[C@@H](CS(=O)(=O)CCCC1Cn2c(=O)[nH]c(=O)n2C1)c1cc(F)cc(OCC2CC2)c1
InChIInChI=1S/C21H28FN3O5S/c1-14(17-7-18(22)9-19(8-17)30-12-15-4-5-15)13-31(28,29)6-2-3-16-10-24-20(26)23-21(27)25(24)11-16/h7-9,14-16H,2-6,10-13H2,1H3,(H,23,26,27)/t14-/m0/s1
InChIKeyNDDZVUNXGUFQET-AWEZNQCLSA-N
XLogP1.89
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The IUPAC name of 6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (CID 159747029) is 6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.
What is the SMILES notation for 6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The canonical SMILES for 6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is C[C@@H](CS(=O)(=O)CCCC1Cn2c(=O)[nH]c(=O)n2C1)c1cc(F)cc(OCC2CC2)c1.
What is the InChIKey of 6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The InChIKey is NDDZVUNXGUFQET-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28FN3O5S/c1-14(17-7-18(22)9-19(8-17)30-12-15-4-5-15)13-31(28,29)6-2-3-16-10-24-20(26)23-21(27)25(24)11-16/h7-9,14-16H,2-6,10-13H2,1H3,(H,23,26,27)/t14-/m0/s1.
What are the key properties of 6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione has a molecular weight of 453.54 g/mol, XLogP of 1.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2R)-2-[3-(cyclopropylmethoxy)-5-fluorophenyl]propyl]sulfonylpropyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is sourced from PubChem (CID 159747029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).