2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione

C21H24FN3O5S — CID 161000824

IUPAC2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione
SMILESC[C@@H](CS(=O)(=O)CCCc1cc2n(n1)C(=O)NC2=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H24FN3O5S/c1-13(15-6-7-17(22)19(9-15)30-11-14-4-5-14)12-31(28,29)8-2-3-16-10-18-20(26)23-21(27)25(18)24-16/h6-7,9-10,13-14H,2-5,8,11-12H2,1H3,(H,23,26,27)/t13-/m0/s1
InChIKeyTVVRSOGLQPRUPG-ZDUSSCGKSA-N
MW449.50 g/mol
LogP2.67
Rot. Bonds10

About 2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione

2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione (PubChem CID 161000824) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione.

Molecular Properties

Compound Name2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione
PubChem CID161000824
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione
SMILESC[C@@H](CS(=O)(=O)CCCc1cc2n(n1)C(=O)NC2=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H24FN3O5S/c1-13(15-6-7-17(22)19(9-15)30-11-14-4-5-14)12-31(28,29)8-2-3-16-10-18-20(26)23-21(27)25(18)24-16/h6-7,9-10,13-14H,2-5,8,11-12H2,1H3,(H,23,26,27)/t13-/m0/s1
InChIKeyTVVRSOGLQPRUPG-ZDUSSCGKSA-N
XLogP2.67
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione
CID 157126285
1-[5-[2-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylethyl]-1,3-oxazol-2-yl]imidazolidine-2,4-dione
CID 158649127
7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one
CID 157393300
1-[2-[2-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylethyl]tetrazol-5-yl]imidazolidine-2,4-dione
CID 148909267
[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]methanamine
CID 158673497
4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
CID 58218476
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide
CID 146228249
1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-(4-fluoro-3-propan-2-yloxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione
CID 160794548
5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione
CID 159496956
6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione
CID 159156461
3-[(Z)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione
CID 152958004
1-[[5-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]-1,3-oxazol-2-yl]methyl]imidazolidine-2,4-dione
CID 158017779

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione?
The IUPAC name of 2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione (CID 161000824) is 2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione.
What is the SMILES notation for 2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione?
The canonical SMILES for 2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione is C[C@@H](CS(=O)(=O)CCCc1cc2n(n1)C(=O)NC2=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione?
The InChIKey is TVVRSOGLQPRUPG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-13(15-6-7-17(22)19(9-15)30-11-14-4-5-14)12-31(28,29)8-2-3-16-10-18-20(26)23-21(27)25(18)24-16/h6-7,9-10,13-14H,2-5,8,11-12H2,1H3,(H,23,26,27)/t13-/m0/s1.
What are the key properties of 2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione?
2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione has a molecular weight of 449.50 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione is sourced from PubChem (CID 161000824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).