5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C13H18N4O3 — CID 156904494

IUPAC5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN(CCC(C)(C)O)c1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C13H18N4O3/c1-13(2,20)5-7-16(3)10-4-6-17-11(15-10)9(8-14-17)12(18)19/h4,6,8,20H,5,7H2,1-3H3,(H,18,19)
InChIKeyARSYXINAHPYLHY-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.02
Rot. Bonds5

About 5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 156904494) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID156904494
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN(CCC(C)(C)O)c1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C13H18N4O3/c1-13(2,20)5-7-16(3)10-4-6-17-11(15-10)9(8-14-17)12(18)19/h4,6,8,20H,5,7H2,1-3H3,(H,18,19)
InChIKeyARSYXINAHPYLHY-UHFFFAOYSA-N
XLogP1.02
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 156904494) is 5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CN(CCC(C)(C)O)c1ccn2ncc(C(=O)O)c2n1.
What is the InChIKey of 5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is ARSYXINAHPYLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-13(2,20)5-7-16(3)10-4-6-17-11(15-10)9(8-14-17)12(18)19/h4,6,8,20H,5,7H2,1-3H3,(H,18,19).
What are the key properties of 5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-3-methylbutyl)-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 156904494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).