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

C29H36N4O2 — CID 71681039

IUPACN-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(C)cc3)cc12
InChIInChI=1S/C29H36N4O2/c1-3-4-5-10-32-18-24(27(34)30-29-15-20-11-21(16-29)13-22(12-20)17-29)28(35)33-26(32)14-25(31-33)23-8-6-19(2)7-9-23/h6-9,14,18,20-22H,3-5,10-13,15-17H2,1-2H3,(H,30,34)
InChIKeyAFLFDWFMPIVDTL-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.36
Rot. Bonds7

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

N-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 71681039) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID71681039
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC NameN-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(C)cc3)cc12
InChIInChI=1S/C29H36N4O2/c1-3-4-5-10-32-18-24(27(34)30-29-15-20-11-21(16-29)13-22(12-20)17-29)28(35)33-26(32)14-25(31-33)23-8-6-19(2)7-9-23/h6-9,14,18,20-22H,3-5,10-13,15-17H2,1-2H3,(H,30,34)
InChIKeyAFLFDWFMPIVDTL-UHFFFAOYSA-N
XLogP5.36
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.36
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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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 71681039) is N-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(C)cc3)cc12.
What is the InChIKey of N-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is AFLFDWFMPIVDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-3-4-5-10-32-18-24(27(34)30-29-15-20-11-21(16-29)13-22(12-20)17-29)28(35)33-26(32)14-25(31-33)23-8-6-19(2)7-9-23/h6-9,14,18,20-22H,3-5,10-13,15-17H2,1-2H3,(H,30,34).
What are the key properties of N-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(4-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 71681039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).