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

C28H34N4O2 — CID 71680878

IUPACN-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3)cc12
InChIInChI=1S/C28H34N4O2/c1-2-3-7-10-31-18-23(26(33)29-28-15-19-11-20(16-28)13-21(12-19)17-28)27(34)32-25(31)14-24(30-32)22-8-5-4-6-9-22/h4-6,8-9,14,18-21H,2-3,7,10-13,15-17H2,1H3,(H,29,33)
InChIKeyJEUUPPZWHDFNDP-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.05
Rot. Bonds7

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

N-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 71680878) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID71680878
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC NameN-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3)cc12
InChIInChI=1S/C28H34N4O2/c1-2-3-7-10-31-18-23(26(33)29-28-15-19-11-20(16-28)13-21(12-19)17-28)27(34)32-25(31)14-24(30-32)22-8-5-4-6-9-22/h4-6,8-9,14,18-21H,2-3,7,10-13,15-17H2,1H3,(H,29,33)
InChIKeyJEUUPPZWHDFNDP-UHFFFAOYSA-N
XLogP5.05
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.05
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)-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]-pyrimidine-3-carboxamide
CID 136032587
4-Ethyl-4,7-dihydro-2-phenylpyrazolo(1,5-a)pyrimidin-7-one
CID 135819
2-(5-butyl-2,6-dioxo-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-phenylacetamide
CID 2813828
N-(1-adamantyl)-2-tert-butyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71680720
N-cyclohexyl-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71680721
N-cycloheptyl-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71680722
N-cyclohexyl-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71680879
N-cycloheptyl-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71680880
N-(1-adamantyl)-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71680881
N-cyclohexyl-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71680882
N-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71681038

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 71680878) is N-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3)cc12.
What is the InChIKey of N-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JEUUPPZWHDFNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-2-3-7-10-31-18-23(26(33)29-28-15-19-11-20(16-28)13-21(12-19)17-28)27(34)32-25(31)14-24(30-32)22-8-5-4-6-9-22/h4-6,8-9,14,18-21H,2-3,7,10-13,15-17H2,1H3,(H,29,33).
What are the key properties of N-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-7-oxo-4-pentyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 71680878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).