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

C22H18F3N5O4 — CID 118085426

IUPAC5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1cc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc4c(c2)OC(F)(F)O4)CC3)ccc1F
InChIInChI=1S/C22H18F3N5O4/c1-11-8-12(2-4-14(11)23)19-18(20(26)31)15-10-29(6-7-30(15)28-19)21(32)27-13-3-5-16-17(9-13)34-22(24,25)33-16/h2-5,8-9H,6-7,10H2,1H3,(H2,26,31)(H,27,32)
InChIKeyMOYQOBKTFKAIKV-UHFFFAOYSA-N
MW473.41 g/mol
LogP3.47
Rot. Bonds3

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

5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118085426) has the molecular formula C22H18F3N5O4 and a molecular weight of 473.41 g/mol. Its IUPAC name is 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118085426
Molecular FormulaC22H18F3N5O4
Molecular Weight473.41 g/mol
Exact Mass473.13
IUPAC Name5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1cc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc4c(c2)OC(F)(F)O4)CC3)ccc1F
InChIInChI=1S/C22H18F3N5O4/c1-11-8-12(2-4-14(11)23)19-18(20(26)31)15-10-29(6-7-30(15)28-19)21(32)27-13-3-5-16-17(9-13)34-22(24,25)33-16/h2-5,8-9H,6-7,10H2,1H3,(H2,26,31)(H,27,32)
InChIKeyMOYQOBKTFKAIKV-UHFFFAOYSA-N
XLogP3.47
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118085426) is 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is Cc1cc(-c2nn3c(c2C(N)=O)CN(C(=O)Nc2ccc4c(c2)OC(F)(F)O4)CC3)ccc1F.
What is the InChIKey of 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is MOYQOBKTFKAIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4/c1-11-8-12(2-4-14(11)23)19-18(20(26)31)15-10-29(6-7-30(15)28-19)21(32)27-13-3-5-16-17(9-13)34-22(24,25)33-16/h2-5,8-9H,6-7,10H2,1H3,(H2,26,31)(H,27,32).
What are the key properties of 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 473.41 g/mol, XLogP of 3.47, 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-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118085426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).