(6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid

C14H17N3O7 — CID 155343820

IUPAC(6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid
SMILESCCOC(=O)CC(=O)c1c2c(nn1C(=O)O)C[C@@H](C)N(C(=O)O)C2
InChIInChI=1S/C14H17N3O7/c1-3-24-11(19)5-10(18)12-8-6-16(13(20)21)7(2)4-9(8)15-17(12)14(22)23/h7H,3-6H2,1-2H3,(H,20,21)(H,22,23)/t7-/m1/s1
InChIKeyAMHKMNZHGZVLHP-SSDOTTSWSA-N
MW339.30 g/mol
LogP0.97
Rot. Bonds4

About (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid

(6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid (PubChem CID 155343820) has the molecular formula C14H17N3O7 and a molecular weight of 339.30 g/mol. Its IUPAC name is (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name(6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid
PubChem CID155343820
Molecular FormulaC14H17N3O7
Molecular Weight339.30 g/mol
Exact Mass339.11
IUPAC Name(6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid
SMILESCCOC(=O)CC(=O)c1c2c(nn1C(=O)O)C[C@@H](C)N(C(=O)O)C2
InChIInChI=1S/C14H17N3O7/c1-3-24-11(19)5-10(18)12-8-6-16(13(20)21)7(2)4-9(8)15-17(12)14(22)23/h7H,3-6H2,1-2H3,(H,20,21)(H,22,23)/t7-/m1/s1
InChIKeyAMHKMNZHGZVLHP-SSDOTTSWSA-N
XLogP0.97
TPSA139.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid?
The IUPAC name of (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid (CID 155343820) is (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid.
What is the SMILES notation for (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid?
The canonical SMILES for (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid is CCOC(=O)CC(=O)c1c2c(nn1C(=O)O)C[C@@H](C)N(C(=O)O)C2.
What is the InChIKey of (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid?
The InChIKey is AMHKMNZHGZVLHP-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H17N3O7/c1-3-24-11(19)5-10(18)12-8-6-16(13(20)21)7(2)4-9(8)15-17(12)14(22)23/h7H,3-6H2,1-2H3,(H,20,21)(H,22,23)/t7-/m1/s1.
What are the key properties of (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid?
(6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid has a molecular weight of 339.30 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(3-ethoxy-3-oxopropanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-2,5-dicarboxylic acid is sourced from PubChem (CID 155343820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).