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

C21H28FN3O3S — CID 167689738

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)propan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1CNCC2
InChIInChI=1S/C21H28FN3O3S/c1-13(2)17-7-15(22)8-18(14(3)4)19(17)9-16(26)12-29(27,28)21-11-24-25-6-5-23-10-20(21)25/h7-8,11,13-14,23H,5-6,9-10,12H2,1-4H3
InChIKeyWTAYJGPUKFNRAF-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-3-ylsulfonyl)propan-2-one

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-ylsulfonyl)propan-2-one (PubChem CID 167689738) 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-3-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-3-ylsulfonyl)propan-2-one
PubChem CID167689738
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-3-ylsulfonyl)propan-2-one
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1CNCC2
InChIInChI=1S/C21H28FN3O3S/c1-13(2)17-7-15(22)8-18(14(3)4)19(17)9-16(26)12-29(27,28)21-11-24-25-6-5-23-10-20(21)25/h7-8,11,13-14,23H,5-6,9-10,12H2,1-4H3
InChIKeyWTAYJGPUKFNRAF-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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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-3-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-3-ylsulfonyl)propan-2-one (CID 167689738) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-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-3-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-3-ylsulfonyl)propan-2-one is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1CNCC2.
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-3-ylsulfonyl)propan-2-one?
The InChIKey is WTAYJGPUKFNRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-13(2)17-7-15(22)8-18(14(3)4)19(17)9-16(26)12-29(27,28)21-11-24-25-6-5-23-10-20(21)25/h7-8,11,13-14,23H,5-6,9-10,12H2,1-4H3.
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-3-ylsulfonyl)propan-2-one?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-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-3-ylsulfonyl)propan-2-one is sourced from PubChem (CID 167689738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).