3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C22H20N6O4S — CID 122639718

IUPAC3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCS(=O)(=O)c1cccc(-c2nn3c(c2C(=O)Nc2ccc(C#N)cc2)CN(C(N)=O)CC3)c1
InChIInChI=1S/C22H20N6O4S/c1-33(31,32)17-4-2-3-15(11-17)20-19(18-13-27(22(24)30)9-10-28(18)26-20)21(29)25-16-7-5-14(12-23)6-8-16/h2-8,11H,9-10,13H2,1H3,(H2,24,30)(H,25,29)
InChIKeyXTZHSLDOPHDMLN-UHFFFAOYSA-N
MW464.51 g/mol
LogP1.97
Rot. Bonds4

About 3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 122639718) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is 3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID122639718
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCS(=O)(=O)c1cccc(-c2nn3c(c2C(=O)Nc2ccc(C#N)cc2)CN(C(N)=O)CC3)c1
InChIInChI=1S/C22H20N6O4S/c1-33(31,32)17-4-2-3-15(11-17)20-19(18-13-27(22(24)30)9-10-28(18)26-20)21(29)25-16-7-5-14(12-23)6-8-16/h2-8,11H,9-10,13H2,1H3,(H2,24,30)(H,25,29)
InChIKeyXTZHSLDOPHDMLN-UHFFFAOYSA-N
XLogP1.97
TPSA151.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(7-chloro-1,3-dimethylindazol-5-yl)-3-N-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122639788
3-N-(4-cyano-3-methylphenyl)-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122639678
3-N-(4-cyano-3-methylphenyl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122639726
3-N-(4-cyano-3-fluorophenyl)-2-(3-fluoro-5-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122639783
3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118060741
3-N-tert-butyl-2-(3-cyano-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061667
5-N-(4-cyanophenyl)-2-(2,3-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122650953
3-N-(3-chloro-4-cyanophenyl)-2-(4-fluoro-2-methylindazol-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122639679
3-N-(1,3-benzothiazol-6-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122639820
5-N-(4-cyano-3-methylphenyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118085544
3-N-tert-butyl-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062347
2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118071310

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 122639718) is 3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CS(=O)(=O)c1cccc(-c2nn3c(c2C(=O)Nc2ccc(C#N)cc2)CN(C(N)=O)CC3)c1.
What is the InChIKey of 3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is XTZHSLDOPHDMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-33(31,32)17-4-2-3-15(11-17)20-19(18-13-27(22(24)30)9-10-28(18)26-20)21(29)25-16-7-5-14(12-23)6-8-16/h2-8,11H,9-10,13H2,1H3,(H2,24,30)(H,25,29).
What are the key properties of 3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 464.51 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 122639718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).