N-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C23H31BrN4O2 — CID 71681504

IUPACN-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)c(Br)c12
InChIInChI=1S/C23H31BrN4O2/c1-3-4-5-6-27-13-18(22(30)28-21(27)19(24)14(2)26-28)20(29)25-23-10-15-7-16(11-23)9-17(8-15)12-23/h13,15-17H,3-12H2,1-2H3,(H,25,29)
InChIKeyVZYNEVSTJOMLFB-UHFFFAOYSA-N
MW475.43 g/mol
LogP4.46
Rot. Bonds6

About N-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide

N-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 71681504) has the molecular formula C23H31BrN4O2 and a molecular weight of 475.43 g/mol. Its IUPAC name is N-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID71681504
Molecular FormulaC23H31BrN4O2
Molecular Weight475.43 g/mol
Exact Mass474.16
IUPAC NameN-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)c(Br)c12
InChIInChI=1S/C23H31BrN4O2/c1-3-4-5-6-27-13-18(22(30)28-21(27)19(24)14(2)26-28)20(29)25-23-10-15-7-16(11-23)9-17(8-15)12-23/h13,15-17H,3-12H2,1-2H3,(H,25,29)
InChIKeyVZYNEVSTJOMLFB-UHFFFAOYSA-N
XLogP4.46
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.46
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)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 71681504) is N-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)c(Br)c12.
What is the InChIKey of N-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VZYNEVSTJOMLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4O2/c1-3-4-5-6-27-13-18(22(30)28-21(27)19(24)14(2)26-28)20(29)25-23-10-15-7-16(11-23)9-17(8-15)12-23/h13,15-17H,3-12H2,1-2H3,(H,25,29).
What are the key properties of N-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 475.43 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-bromo-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 71681504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).