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

C26H32FN5O2 — CID 118890522

IUPAC3-N-(3,5-dimethyl-1-adamantyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)c1c(-c4cccc(F)c4)nn4c1CN(C(N)=O)CC4)(C3)C2
InChIInChI=1S/C26H32FN5O2/c1-24-9-16-10-25(2,13-24)15-26(11-16,14-24)29-22(33)20-19-12-31(23(28)34)6-7-32(19)30-21(20)17-4-3-5-18(27)8-17/h3-5,8,16H,6-7,9-15H2,1-2H3,(H2,28,34)(H,29,33)
InChIKeyAEAROVHIRYVRKA-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.06
Rot. Bonds3

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

3-N-(3,5-dimethyl-1-adamantyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118890522) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is 3-N-(3,5-dimethyl-1-adamantyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-(3,5-dimethyl-1-adamantyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118890522
Molecular FormulaC26H32FN5O2
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC Name3-N-(3,5-dimethyl-1-adamantyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)c1c(-c4cccc(F)c4)nn4c1CN(C(N)=O)CC4)(C3)C2
InChIInChI=1S/C26H32FN5O2/c1-24-9-16-10-25(2,13-24)15-26(11-16,14-24)29-22(33)20-19-12-31(23(28)34)6-7-32(19)30-21(20)17-4-3-5-18(27)8-17/h3-5,8,16H,6-7,9-15H2,1-2H3,(H2,28,34)(H,29,33)
InChIKeyAEAROVHIRYVRKA-UHFFFAOYSA-N
XLogP4.06
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dimethyl-1-adamantyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 3-N-(3,5-dimethyl-1-adamantyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118890522) is 3-N-(3,5-dimethyl-1-adamantyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-(3,5-dimethyl-1-adamantyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 3-N-(3,5-dimethyl-1-adamantyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CC12CC3CC(C)(C1)CC(NC(=O)c1c(-c4cccc(F)c4)nn4c1CN(C(N)=O)CC4)(C3)C2.
What is the InChIKey of 3-N-(3,5-dimethyl-1-adamantyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is AEAROVHIRYVRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2/c1-24-9-16-10-25(2,13-24)15-26(11-16,14-24)29-22(33)20-19-12-31(23(28)34)6-7-32(19)30-21(20)17-4-3-5-18(27)8-17/h3-5,8,16H,6-7,9-15H2,1-2H3,(H2,28,34)(H,29,33).
What are the key properties of 3-N-(3,5-dimethyl-1-adamantyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
3-N-(3,5-dimethyl-1-adamantyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 465.57 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,5-dimethyl-1-adamantyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118890522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).