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

C21H19ClFN5O4S — CID 122639657

IUPAC2-(3-chloro-4-fluorophenyl)-5-N-(4-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)cc1
InChIInChI=1S/C21H19ClFN5O4S/c1-33(31,32)14-5-3-13(4-6-14)25-21(30)27-8-9-28-17(11-27)18(20(24)29)19(26-28)12-2-7-16(23)15(22)10-12/h2-7,10H,8-9,11H2,1H3,(H2,24,29)(H,25,30)
InChIKeyPCRNLQJHJYBNFL-UHFFFAOYSA-N
MW491.93 g/mol
LogP2.89
Rot. Bonds4

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

2-(3-chloro-4-fluorophenyl)-5-N-(4-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 122639657) has the molecular formula C21H19ClFN5O4S and a molecular weight of 491.93 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-N-(4-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5-N-(4-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID122639657
Molecular FormulaC21H19ClFN5O4S
Molecular Weight491.93 g/mol
Exact Mass491.08
IUPAC Name2-(3-chloro-4-fluorophenyl)-5-N-(4-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)cc1
InChIInChI=1S/C21H19ClFN5O4S/c1-33(31,32)14-5-3-13(4-6-14)25-21(30)27-8-9-28-17(11-27)18(20(24)29)19(26-28)12-2-7-16(23)15(22)10-12/h2-7,10H,8-9,11H2,1H3,(H2,24,29)(H,25,30)
InChIKeyPCRNLQJHJYBNFL-UHFFFAOYSA-N
XLogP2.89
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(4-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(4-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 122639657) is 2-(3-chloro-4-fluorophenyl)-5-N-(4-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-N-(4-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-N-(4-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CS(=O)(=O)c1ccc(NC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)cc1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-N-(4-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is PCRNLQJHJYBNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O4S/c1-33(31,32)14-5-3-13(4-6-14)25-21(30)27-8-9-28-17(11-27)18(20(24)29)19(26-28)12-2-7-16(23)15(22)10-12/h2-7,10H,8-9,11H2,1H3,(H2,24,29)(H,25,30).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-N-(4-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
2-(3-chloro-4-fluorophenyl)-5-N-(4-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 491.93 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5-N-(4-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 122639657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).