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

C21H16F3N5O4 — CID 118061957

IUPAC5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)c1c(-c2cccc(F)c2)nn2c1CN(C(=O)Nc1ccc3c(c1)OC(F)(F)O3)CC2
InChIInChI=1S/C21H16F3N5O4/c22-12-3-1-2-11(8-12)18-17(19(25)30)14-10-28(6-7-29(14)27-18)20(31)26-13-4-5-15-16(9-13)33-21(23,24)32-15/h1-5,8-9H,6-7,10H2,(H2,25,30)(H,26,31)
InChIKeySWGPCPDWWKGAJL-UHFFFAOYSA-N
MW459.38 g/mol
LogP3.16
Rot. Bonds3

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

5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118061957) has the molecular formula C21H16F3N5O4 and a molecular weight of 459.38 g/mol. Its IUPAC name is 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118061957
Molecular FormulaC21H16F3N5O4
Molecular Weight459.38 g/mol
Exact Mass459.12
IUPAC Name5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)c1c(-c2cccc(F)c2)nn2c1CN(C(=O)Nc1ccc3c(c1)OC(F)(F)O3)CC2
InChIInChI=1S/C21H16F3N5O4/c22-12-3-1-2-11(8-12)18-17(19(25)30)14-10-28(6-7-29(14)27-18)20(31)26-13-4-5-15-16(9-13)33-21(23,24)32-15/h1-5,8-9H,6-7,10H2,(H2,25,30)(H,26,31)
InChIKeySWGPCPDWWKGAJL-UHFFFAOYSA-N
XLogP3.16
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118061957) is 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is NC(=O)c1c(-c2cccc(F)c2)nn2c1CN(C(=O)Nc1ccc3c(c1)OC(F)(F)O3)CC2.
What is the InChIKey of 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is SWGPCPDWWKGAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O4/c22-12-3-1-2-11(8-12)18-17(19(25)30)14-10-28(6-7-29(14)27-18)20(31)26-13-4-5-15-16(9-13)33-21(23,24)32-15/h1-5,8-9H,6-7,10H2,(H2,25,30)(H,26,31).
What are the key properties of 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 459.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118061957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).