N-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C26H38N4O2 — CID 71680720

IUPACN-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C(C)(C)C)cc12
InChIInChI=1S/C26H38N4O2/c1-5-6-7-8-29-16-20(24(32)30-22(29)12-21(28-30)25(2,3)4)23(31)27-26-13-17-9-18(14-26)11-19(10-17)15-26/h12,16-19H,5-11,13-15H2,1-4H3,(H,27,31)
InChIKeyYUHLXGUDTIIRKY-UHFFFAOYSA-N
MW438.62 g/mol
LogP4.68
Rot. Bonds6

About N-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide

N-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 71680720) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is N-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID71680720
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC NameN-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C(C)(C)C)cc12
InChIInChI=1S/C26H38N4O2/c1-5-6-7-8-29-16-20(24(32)30-22(29)12-21(28-30)25(2,3)4)23(31)27-26-13-17-9-18(14-26)11-19(10-17)15-26/h12,16-19H,5-11,13-15H2,1-4H3,(H,27,31)
InChIKeyYUHLXGUDTIIRKY-UHFFFAOYSA-N
XLogP4.68
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-2-ethyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71680717
N-(1-adamantyl)-1,3-dimethyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 71562782
N-(1-adamantyl)-3-ethyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 71562902
N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 71563026
2-tert-butyl-N-cyclohexyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71680718
2-tert-butyl-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71680719
N-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71680878
N-(1-adamantyl)-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71680881
N-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71681039
N-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71681504
N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71681665
N-(1-adamantyl)-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71683078

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 71680720) is N-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C(C)(C)C)cc12.
What is the InChIKey of N-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is YUHLXGUDTIIRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-5-6-7-8-29-16-20(24(32)30-22(29)12-21(28-30)25(2,3)4)23(31)27-26-13-17-9-18(14-26)11-19(10-17)15-26/h12,16-19H,5-11,13-15H2,1-4H3,(H,27,31).
What are the key properties of N-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 438.62 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 71680720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).