N-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C19H25N4O2+ — CID 117072439

IUPACN-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
SMILESCc1cc(C)[n+]2[nH]cc(C(=O)NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)c2n1
InChIInChI=1S/C19H24N4O2/c1-10-3-11(2)23-17(21-10)15(9-20-23)18(24)22-16-13-4-12-5-14(16)8-19(25,6-12)7-13/h3,9,12-14,16,25H,4-8H2,1-2H3,(H,22,24)/p+1/t12?,13-,14+,16?,19?
InChIKeyXAKHQMQFIBQWBI-MRLIFXTRSA-O
MW341.44 g/mol
LogP1.43
Rot. Bonds2

About N-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

N-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 117072439) has the molecular formula C19H25N4O2+ and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
PubChem CID117072439
Molecular FormulaC19H25N4O2+
Molecular Weight341.44 g/mol
Exact Mass341.20
IUPAC NameN-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
SMILESCc1cc(C)[n+]2[nH]cc(C(=O)NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)c2n1
InChIInChI=1S/C19H24N4O2/c1-10-3-11(2)23-17(21-10)15(9-20-23)18(24)22-16-13-4-12-5-14(16)8-19(25,6-12)7-13/h3,9,12-14,16,25H,4-8H2,1-2H3,(H,22,24)/p+1/t12?,13-,14+,16?,19?
InChIKeyXAKHQMQFIBQWBI-MRLIFXTRSA-O
XLogP1.43
TPSA82.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The IUPAC name of N-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 117072439) is N-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.
What is the SMILES notation for N-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The canonical SMILES for N-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is Cc1cc(C)[n+]2[nH]cc(C(=O)NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)c2n1.
What is the InChIKey of N-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The InChIKey is XAKHQMQFIBQWBI-MRLIFXTRSA-O. The full InChI is InChI=1S/C19H24N4O2/c1-10-3-11(2)23-17(21-10)15(9-20-23)18(24)22-16-13-4-12-5-14(16)8-19(25,6-12)7-13/h3,9,12-14,16,25H,4-8H2,1-2H3,(H,22,24)/p+1/t12?,13-,14+,16?,19?.
What are the key properties of N-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
N-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-5-hydroxy-2-adamantyl]-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 117072439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).