1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one

C21H28FN3O3S — CID 167646582

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CCNC2
InChIInChI=1S/C21H28FN3O3S/c1-13(2)18-7-15(22)8-19(14(3)4)20(18)10-17(26)12-29(27,28)21-9-16-11-23-5-6-25(16)24-21/h7-9,13-14,23H,5-6,10-12H2,1-4H3
InChIKeyPYPOVKJUMFWXLJ-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.96
Rot. Bonds7

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one (PubChem CID 167646582) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one
PubChem CID167646582
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CCNC2
InChIInChI=1S/C21H28FN3O3S/c1-13(2)18-7-15(22)8-19(14(3)4)20(18)10-17(26)12-29(27,28)21-9-16-11-23-5-6-25(16)24-21/h7-9,13-14,23H,5-6,10-12H2,1-4H3
InChIKeyPYPOVKJUMFWXLJ-UHFFFAOYSA-N
XLogP2.96
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(Difluoromethyl)-4-fluorophenyl]methyl]-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 138471760
N-[5-[1-(dimethylamino)ethyl]-1-ethylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 155429275
N-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 155429290
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[5-(methylaminomethyl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
CID 155429351
N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 155429470
1-[4-Fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-ylsulfonyl)propan-2-one
CID 167538079
2-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 167539330
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)sulfonyl]propan-2-one
CID 167541350
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]propan-2-one
CID 167547987
1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
CID 167549447
1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]propan-2-one
CID 167666513
3-[3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-2-oxopropyl]sulfonyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 167678815

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one (CID 167646582) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2n(n1)CCNC2.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one?
The InChIKey is PYPOVKJUMFWXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-13(2)18-7-15(22)8-19(14(3)4)20(18)10-17(26)12-29(27,28)21-9-16-11-23-5-6-25(16)24-21/h7-9,13-14,23H,5-6,10-12H2,1-4H3.
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one has a molecular weight of 421.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylsulfonyl)propan-2-one is sourced from PubChem (CID 167646582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).