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

C27H34N4O2S — CID 71681502

IUPACN-(1-adamantyl)-2-(4-methylthiophen-2-yl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3cc(C)cs3)cc12
InChIInChI=1S/C27H34N4O2S/c1-3-4-5-6-30-15-21(25(32)28-27-12-18-8-19(13-27)10-20(9-18)14-27)26(33)31-24(30)11-22(29-31)23-7-17(2)16-34-23/h7,11,15-16,18-20H,3-6,8-10,12-14H2,1-2H3,(H,28,32)
InChIKeyXBSYNVHREULTTR-UHFFFAOYSA-N
MW478.66 g/mol
LogP5.42
Rot. Bonds7

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

N-(1-adamantyl)-2-(4-methylthiophen-2-yl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 71681502) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(4-methylthiophen-2-yl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(4-methylthiophen-2-yl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID71681502
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC NameN-(1-adamantyl)-2-(4-methylthiophen-2-yl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3cc(C)cs3)cc12
InChIInChI=1S/C27H34N4O2S/c1-3-4-5-6-30-15-21(25(32)28-27-12-18-8-19(13-27)10-20(9-18)14-27)26(33)31-24(30)11-22(29-31)23-7-17(2)16-34-23/h7,11,15-16,18-20H,3-6,8-10,12-14H2,1-2H3,(H,28,32)
InChIKeyXBSYNVHREULTTR-UHFFFAOYSA-N
XLogP5.42
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.42
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)-2-(4-methylthiophen-2-yl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-(4-methylthiophen-2-yl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 71681502) is N-(1-adamantyl)-2-(4-methylthiophen-2-yl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-(4-methylthiophen-2-yl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-(4-methylthiophen-2-yl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3cc(C)cs3)cc12.
What is the InChIKey of N-(1-adamantyl)-2-(4-methylthiophen-2-yl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is XBSYNVHREULTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-3-4-5-6-30-15-21(25(32)28-27-12-18-8-19(13-27)10-20(9-18)14-27)26(33)31-24(30)11-22(29-31)23-7-17(2)16-34-23/h7,11,15-16,18-20H,3-6,8-10,12-14H2,1-2H3,(H,28,32).
What are the key properties of N-(1-adamantyl)-2-(4-methylthiophen-2-yl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(1-adamantyl)-2-(4-methylthiophen-2-yl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 478.66 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(4-methylthiophen-2-yl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 71681502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).