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

C27H33ClFN5O2 — CID 118071323

IUPAC2-(3-chloro-4-fluorophenyl)-5-N-(3,5,7-trimethyl-1-adamantyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC12CC3(C)CC(C)(C1)CC(NC(=O)N1CCn4nc(-c5ccc(F)c(Cl)c5)c(C(N)=O)c4C1)(C2)C3
InChIInChI=1S/C27H33ClFN5O2/c1-24-10-25(2)12-26(3,11-24)15-27(13-24,14-25)31-23(36)33-6-7-34-19(9-33)20(22(30)35)21(32-34)16-4-5-18(29)17(28)8-16/h4-5,8H,6-7,9-15H2,1-3H3,(H2,30,35)(H,31,36)
InChIKeyAAYCZOBOKRFLQB-UHFFFAOYSA-N
MW514.05 g/mol
LogP5.11
Rot. Bonds3

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

2-(3-chloro-4-fluorophenyl)-5-N-(3,5,7-trimethyl-1-adamantyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118071323) has the molecular formula C27H33ClFN5O2 and a molecular weight of 514.05 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-N-(3,5,7-trimethyl-1-adamantyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5-N-(3,5,7-trimethyl-1-adamantyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118071323
Molecular FormulaC27H33ClFN5O2
Molecular Weight514.05 g/mol
Exact Mass513.23
IUPAC Name2-(3-chloro-4-fluorophenyl)-5-N-(3,5,7-trimethyl-1-adamantyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC12CC3(C)CC(C)(C1)CC(NC(=O)N1CCn4nc(-c5ccc(F)c(Cl)c5)c(C(N)=O)c4C1)(C2)C3
InChIInChI=1S/C27H33ClFN5O2/c1-24-10-25(2)12-26(3,11-24)15-27(13-24,14-25)31-23(36)33-6-7-34-19(9-33)20(22(30)35)21(32-34)16-4-5-18(29)17(28)8-16/h4-5,8H,6-7,9-15H2,1-3H3,(H2,30,35)(H,31,36)
InChIKeyAAYCZOBOKRFLQB-UHFFFAOYSA-N
XLogP5.11
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-4-fluorophenyl)-5-N-(3,5,7-trimethyl-1-adamantyl)-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 2-(3-chloro-4-fluorophenyl)-5-N-(3,5,7-trimethyl-1-adamantyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(3,5,7-trimethyl-1-adamantyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118071323) is 2-(3-chloro-4-fluorophenyl)-5-N-(3,5,7-trimethyl-1-adamantyl)-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-(3,5,7-trimethyl-1-adamantyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-N-(3,5,7-trimethyl-1-adamantyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CC12CC3(C)CC(C)(C1)CC(NC(=O)N1CCn4nc(-c5ccc(F)c(Cl)c5)c(C(N)=O)c4C1)(C2)C3.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-N-(3,5,7-trimethyl-1-adamantyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is AAYCZOBOKRFLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O2/c1-24-10-25(2)12-26(3,11-24)15-27(13-24,14-25)31-23(36)33-6-7-34-19(9-33)20(22(30)35)21(32-34)16-4-5-18(29)17(28)8-16/h4-5,8H,6-7,9-15H2,1-3H3,(H2,30,35)(H,31,36).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-N-(3,5,7-trimethyl-1-adamantyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
2-(3-chloro-4-fluorophenyl)-5-N-(3,5,7-trimethyl-1-adamantyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 514.05 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5-N-(3,5,7-trimethyl-1-adamantyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118071323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).