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

C22H30FN3O3S — CID 167547987

IUPAC1-[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
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1CN(C)CC2
InChIInChI=1S/C22H30FN3O3S/c1-14(2)18-8-16(23)9-19(15(3)4)20(18)10-17(27)13-30(28,29)22-11-24-26-7-6-25(5)12-21(22)26/h8-9,11,14-15H,6-7,10,12-13H2,1-5H3
InChIKeyCATOSLPGTWUEFS-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.30
Rot. Bonds7

About 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

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 (PubChem CID 167547987) has the molecular formula C22H30FN3O3S and a molecular weight of 435.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167547987
Molecular FormulaC22H30FN3O3S
Molecular Weight435.57 g/mol
Exact Mass435.20
IUPAC Name1-[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
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1CN(C)CC2
InChIInChI=1S/C22H30FN3O3S/c1-14(2)18-8-16(23)9-19(15(3)4)20(18)10-17(27)13-30(28,29)22-11-24-26-7-6-25(5)12-21(22)26/h8-9,11,14-15H,6-7,10,12-13H2,1-5H3
InChIKeyCATOSLPGTWUEFS-UHFFFAOYSA-N
XLogP3.30
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chloro-4-fluorophenyl)-1-[(6S)-6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 148536757
1-[(6S)-6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 153236923
1-[3-(2,4-Difluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-thiophen-3-ylethanone
CID 157189819
1-[(6S)-6-methyl-3-[[(3R)-oxolan-3-yl]methylsulfonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 157799858
2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
CID 157830215
1-[3-Fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylpropan-2-one
CID 158175462
1-[(6S)-3-(3-hydroxycyclopentyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 158368630
1-[(6S)-3-cyclopropylsulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 158857732
1-[(6S)-3-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 158954567
2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 159649409
1-[(6S)-6-methyl-3-propan-2-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 161412408
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1cnn2c1CN(C)CC2.
What is the InChIKey of 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?
The InChIKey is CATOSLPGTWUEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3S/c1-14(2)18-8-16(23)9-19(15(3)4)20(18)10-17(27)13-30(28,29)22-11-24-26-7-6-25(5)12-21(22)26/h8-9,11,14-15H,6-7,10,12-13H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 435.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 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-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)sulfonyl]propan-2-one is sourced from PubChem (CID 167547987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).