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

C28H34ClFN4O2 — CID 149164417

IUPAC2-(3-chloro-4-fluorophenyl)-5-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESCC12CC3(C)CC(C)(C1)CC(CC(=O)N1CCn4nc(-c5ccc(F)c(Cl)c5)c(C(N)=O)c4C1)(C2)C3
InChIInChI=1S/C28H34ClFN4O2/c1-25-11-26(2)13-27(3,12-25)16-28(14-25,15-26)9-21(35)33-6-7-34-20(10-33)22(24(31)36)23(32-34)17-4-5-19(30)18(29)8-17/h4-5,8H,6-7,9-16H2,1-3H3,(H2,31,36)
InChIKeyWXVGFRANTLYDPJ-UHFFFAOYSA-N
MW513.06 g/mol
LogP5.56
Rot. Bonds4

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

2-(3-chloro-4-fluorophenyl)-5-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 149164417) has the molecular formula C28H34ClFN4O2 and a molecular weight of 513.06 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID149164417
Molecular FormulaC28H34ClFN4O2
Molecular Weight513.06 g/mol
Exact Mass512.24
IUPAC Name2-(3-chloro-4-fluorophenyl)-5-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESCC12CC3(C)CC(C)(C1)CC(CC(=O)N1CCn4nc(-c5ccc(F)c(Cl)c5)c(C(N)=O)c4C1)(C2)C3
InChIInChI=1S/C28H34ClFN4O2/c1-25-11-26(2)13-27(3,12-25)16-28(14-25,15-26)9-21(35)33-6-7-34-20(10-33)22(24(31)36)23(32-34)17-4-5-19(30)18(29)8-17/h4-5,8H,6-7,9-16H2,1-3H3,(H2,31,36)
InChIKeyWXVGFRANTLYDPJ-UHFFFAOYSA-N
XLogP5.56
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-4-fluorophenyl)-5-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 149164417) is 2-(3-chloro-4-fluorophenyl)-5-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is CC12CC3(C)CC(C)(C1)CC(CC(=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-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is WXVGFRANTLYDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN4O2/c1-25-11-26(2)13-27(3,12-25)16-28(14-25,15-26)9-21(35)33-6-7-34-20(10-33)22(24(31)36)23(32-34)17-4-5-19(30)18(29)8-17/h4-5,8H,6-7,9-16H2,1-3H3,(H2,31,36).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
2-(3-chloro-4-fluorophenyl)-5-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 513.06 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5-[2-(3,5,7-trimethyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 149164417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).