2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone

C19H23ClFN3O3S — CID 159649409

IUPAC2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
SMILESCC(C)CS(=O)(=O)c1cnn2c1CN(C(=O)Cc1ccc(F)c(Cl)c1)C(C)C2
InChIInChI=1S/C19H23ClFN3O3S/c1-12(2)11-28(26,27)18-8-22-24-9-13(3)23(10-17(18)24)19(25)7-14-4-5-16(21)15(20)6-14/h4-6,8,12-13H,7,9-11H2,1-3H3
InChIKeyMRJJPQMCSHHHLR-UHFFFAOYSA-N
MW427.93 g/mol
LogP3.08
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone

2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone (PubChem CID 159649409) has the molecular formula C19H23ClFN3O3S and a molecular weight of 427.93 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
PubChem CID159649409
Molecular FormulaC19H23ClFN3O3S
Molecular Weight427.93 g/mol
Exact Mass427.11
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
SMILESCC(C)CS(=O)(=O)c1cnn2c1CN(C(=O)Cc1ccc(F)c(Cl)c1)C(C)C2
InChIInChI=1S/C19H23ClFN3O3S/c1-12(2)11-28(26,27)18-8-22-24-9-13(3)23(10-17(18)24)19(25)7-14-4-5-16(21)15(20)6-14/h4-6,8,12-13H,7,9-11H2,1-3H3
InChIKeyMRJJPQMCSHHHLR-UHFFFAOYSA-N
XLogP3.08
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The IUPAC name of 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) is 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone is CC(C)CS(=O)(=O)c1cnn2c1CN(C(=O)Cc1ccc(F)c(Cl)c1)C(C)C2.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The InChIKey is MRJJPQMCSHHHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O3S/c1-12(2)11-28(26,27)18-8-22-24-9-13(3)23(10-17(18)24)19(25)7-14-4-5-16(21)15(20)6-14/h4-6,8,12-13H,7,9-11H2,1-3H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone has a molecular weight of 427.93 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-[6-methyl-3-(2-methylpropylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone is sourced from PubChem (CID 159649409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).