2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid

C17H18N4O4 — CID 175927636

IUPAC2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(O)COc1cc(C2C=CCN2C(=O)O)c2c(C#N)cnn2c1
InChIInChI=1S/C17H18N4O4/c1-17(2,24)10-25-12-6-13(14-4-3-5-20(14)16(22)23)15-11(7-18)8-19-21(15)9-12/h3-4,6,8-9,14,24H,5,10H2,1-2H3,(H,22,23)
InChIKeyNSXMLTURPYWNEN-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.95
Rot. Bonds4

About 2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid

2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 175927636) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID175927636
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(O)COc1cc(C2C=CCN2C(=O)O)c2c(C#N)cnn2c1
InChIInChI=1S/C17H18N4O4/c1-17(2,24)10-25-12-6-13(14-4-3-5-20(14)16(22)23)15-11(7-18)8-19-21(15)9-12/h3-4,6,8-9,14,24H,5,10H2,1-2H3,(H,22,23)
InChIKeyNSXMLTURPYWNEN-UHFFFAOYSA-N
XLogP1.95
TPSA111.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxy-2-methylpropoxy)-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
CID 138521644
6-(2-hydroxy-2-methylpropoxy)-4-pyrazol-1-ylpyrazolo[1,5-a]pyridine-3-carbonitrile
CID 163261992
6-(2-hydroxy-2-methylpropoxy)-4-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;hydrochloride
CID 162752747
tert-butyl 4-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162752705
1-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-N-[(6-methoxy-3-pyridinyl)methyl]azetidine-3-carboxamide
CID 162752687
6-(2-hydroxy-2-methylpropoxy)-4-[6-[6-(2,2,2-trifluoroacetyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134436551
6-(2-hydroxy-2-methylpropoxy)-4-[6-[3-(2-methoxyethoxy)azetidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134435814
6-(2-hydroxy-2-methylpropoxy)-4-[5-(methylamino)pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155405921
6-(2-hydroxy-2-methylpropoxy)-4-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134436242
7-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid
CID 163211608
4-[6-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 155388179
6-(2-hydroxy-2-methylpropoxy)-4-[6-(3-phenylmethoxyazetidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134436245

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid (CID 175927636) is 2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid is CC(C)(O)COc1cc(C2C=CCN2C(=O)O)c2c(C#N)cnn2c1.
What is the InChIKey of 2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is NSXMLTURPYWNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-17(2,24)10-25-12-6-13(14-4-3-5-20(14)16(22)23)15-11(7-18)8-19-21(15)9-12/h3-4,6,8-9,14,24H,5,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid?
2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 175927636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).