2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid

C13H13N5O4 — CID 90140736

IUPAC2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid
SMILESCOc1cnc(-n2ncnc2C)c2c1C(C(=O)C(=O)O)CN2
InChIInChI=1S/C13H13N5O4/c1-6-16-5-17-18(6)12-10-9(8(22-2)4-15-12)7(3-14-10)11(19)13(20)21/h4-5,7,14H,3H2,1-2H3,(H,20,21)
InChIKeyVALQTXHZPDKOIU-UHFFFAOYSA-N
MW303.28 g/mol
LogP0.14
Rot. Bonds4

About 2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid

2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid (PubChem CID 90140736) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid
PubChem CID90140736
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid
SMILESCOc1cnc(-n2ncnc2C)c2c1C(C(=O)C(=O)O)CN2
InChIInChI=1S/C13H13N5O4/c1-6-16-5-17-18(6)12-10-9(8(22-2)4-15-12)7(3-14-10)11(19)13(20)21/h4-5,7,14H,3H2,1-2H3,(H,20,21)
InChIKeyVALQTXHZPDKOIU-UHFFFAOYSA-N
XLogP0.14
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid (CID 90140736) is 2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid is COc1cnc(-n2ncnc2C)c2c1C(C(=O)C(=O)O)CN2.
What is the InChIKey of 2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid?
The InChIKey is VALQTXHZPDKOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-6-16-5-17-18(6)12-10-9(8(22-2)4-15-12)7(3-14-10)11(19)13(20)21/h4-5,7,14H,3H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid?
2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid has a molecular weight of 303.28 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 90140736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).