7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid

C13H16N4O5 — CID 87793572

IUPAC7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid
SMILESC=CCON=C1CN(C(=O)O)C(C(=O)OC)c2c1cnn2C
InChIInChI=1S/C13H16N4O5/c1-4-5-22-15-9-7-17(13(19)20)11(12(18)21-3)10-8(9)6-14-16(10)2/h4,6,11H,1,5,7H2,2-3H3,(H,19,20)
InChIKeyLQQOMHZRTVBEDM-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.53
Rot. Bonds4

About 7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid

7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid (PubChem CID 87793572) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid
PubChem CID87793572
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid
SMILESC=CCON=C1CN(C(=O)O)C(C(=O)OC)c2c1cnn2C
InChIInChI=1S/C13H16N4O5/c1-4-5-22-15-9-7-17(13(19)20)11(12(18)21-3)10-8(9)6-14-16(10)2/h4,6,11H,1,5,7H2,2-3H3,(H,19,20)
InChIKeyLQQOMHZRTVBEDM-UHFFFAOYSA-N
XLogP0.53
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid?
The IUPAC name of 7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid (CID 87793572) is 7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid?
The canonical SMILES for 7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid is C=CCON=C1CN(C(=O)O)C(C(=O)OC)c2c1cnn2C.
What is the InChIKey of 7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid?
The InChIKey is LQQOMHZRTVBEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5/c1-4-5-22-15-9-7-17(13(19)20)11(12(18)21-3)10-8(9)6-14-16(10)2/h4,6,11H,1,5,7H2,2-3H3,(H,19,20).
What are the key properties of 7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid?
7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxycarbonyl-1-methyl-4-prop-2-enoxyimino-5,7-dihydropyrazolo[5,4-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 87793572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).