6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid

C18H20N5O3+ — CID 123660539

IUPAC6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid
SMILESC[n+]1cc(-c2cc(NC3CCOCC3)c(C(=O)O)cn2)c2ncccn21
InChIInChI=1S/C18H19N5O3/c1-22-11-14(17-19-5-2-6-23(17)22)15-9-16(13(10-20-15)18(24)25)21-12-3-7-26-8-4-12/h2,5-6,9-12H,3-4,7-8H2,1H3,(H-,20,21,24,25)/p+1
InChIKeyGNWGGFVLZSKALW-UHFFFAOYSA-O
MW354.39 g/mol
LogP1.51
Rot. Bonds4

About 6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid

6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid (PubChem CID 123660539) has the molecular formula C18H20N5O3+ and a molecular weight of 354.39 g/mol. Its IUPAC name is 6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid
PubChem CID123660539
Molecular FormulaC18H20N5O3+
Molecular Weight354.39 g/mol
Exact Mass354.16
IUPAC Name6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid
SMILESC[n+]1cc(-c2cc(NC3CCOCC3)c(C(=O)O)cn2)c2ncccn21
InChIInChI=1S/C18H19N5O3/c1-22-11-14(17-19-5-2-6-23(17)22)15-9-16(13(10-20-15)18(24)25)21-12-3-7-26-8-4-12/h2,5-6,9-12H,3-4,7-8H2,1H3,(H-,20,21,24,25)/p+1
InChIKeyGNWGGFVLZSKALW-UHFFFAOYSA-O
XLogP1.51
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tracazolate
CID 5522
6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
(S)-3-{[3-(2-Piperidin-4-yl-ethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 20694723
4-[[8-[1-(2-Methylpropyl)-1H-pyrazol-4-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198979
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198994
4-[[8-(1-Cyclopentylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199142
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
4-[(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 845965
ethyl 3-cyclopropyl-1-methyl-4-morpholino-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 2818961
Ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11476465
Ethyl 4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 661115
Prop-2-enyl 4-amino-6-methyl-1-pent-4-enylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 9994975

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid?
The IUPAC name of 6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid (CID 123660539) is 6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid is C[n+]1cc(-c2cc(NC3CCOCC3)c(C(=O)O)cn2)c2ncccn21.
What is the InChIKey of 6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid?
The InChIKey is GNWGGFVLZSKALW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N5O3/c1-22-11-14(17-19-5-2-6-23(17)22)15-9-16(13(10-20-15)18(24)25)21-12-3-7-26-8-4-12/h2,5-6,9-12H,3-4,7-8H2,1H3,(H-,20,21,24,25)/p+1.
What are the key properties of 6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid?
6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid has a molecular weight of 354.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 123660539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).