N-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C26H32N4O2S — CID 71681501

IUPACN-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3cccs3)cc12
InChIInChI=1S/C26H32N4O2S/c1-2-3-4-7-29-16-20(25(32)30-23(29)12-21(28-30)22-6-5-8-33-22)24(31)27-26-13-17-9-18(14-26)11-19(10-17)15-26/h5-6,8,12,16-19H,2-4,7,9-11,13-15H2,1H3,(H,27,31)
InChIKeyZSTZBZQMQRXLFA-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.11
Rot. Bonds7

About N-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide

N-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 71681501) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is N-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID71681501
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC NameN-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3cccs3)cc12
InChIInChI=1S/C26H32N4O2S/c1-2-3-4-7-29-16-20(25(32)30-23(29)12-21(28-30)22-6-5-8-33-22)24(31)27-26-13-17-9-18(14-26)11-19(10-17)15-26/h5-6,8,12,16-19H,2-4,7,9-11,13-15H2,1H3,(H,27,31)
InChIKeyZSTZBZQMQRXLFA-UHFFFAOYSA-N
XLogP5.11
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 71681501) is N-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3cccs3)cc12.
What is the InChIKey of N-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZSTZBZQMQRXLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-2-3-4-7-29-16-20(25(32)30-23(29)12-21(28-30)22-6-5-8-33-22)24(31)27-26-13-17-9-18(14-26)11-19(10-17)15-26/h5-6,8,12,16-19H,2-4,7,9-11,13-15H2,1H3,(H,27,31).
What are the key properties of N-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 464.64 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-7-oxo-4-pentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 71681501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).