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

C13H15N3O4 — CID 155343445

IUPAC(6R)-2-but-3-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylic acid
SMILESC#CCCn1nc2c(c1C(=O)O)CN(C(=O)O)[C@H](C)C2
InChIInChI=1S/C13H15N3O4/c1-3-4-5-16-11(12(17)18)9-7-15(13(19)20)8(2)6-10(9)14-16/h1,8H,4-7H2,2H3,(H,17,18)(H,19,20)/t8-/m1/s1
InChIKeyFOTDDRBVWKRPRP-MRVPVSSYSA-N
MW277.28 g/mol
LogP1.03
Rot. Bonds3

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

(6R)-2-but-3-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylic acid (PubChem CID 155343445) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (6R)-2-but-3-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name(6R)-2-but-3-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylic acid
PubChem CID155343445
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(6R)-2-but-3-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylic acid
SMILESC#CCCn1nc2c(c1C(=O)O)CN(C(=O)O)[C@H](C)C2
InChIInChI=1S/C13H15N3O4/c1-3-4-5-16-11(12(17)18)9-7-15(13(19)20)8(2)6-10(9)14-16/h1,8H,4-7H2,2H3,(H,17,18)(H,19,20)/t8-/m1/s1
InChIKeyFOTDDRBVWKRPRP-MRVPVSSYSA-N
XLogP1.03
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-but-3-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylic acid?
The IUPAC name of (6R)-2-but-3-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylic acid (CID 155343445) is (6R)-2-but-3-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for (6R)-2-but-3-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylic acid?
The canonical SMILES for (6R)-2-but-3-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylic acid is C#CCCn1nc2c(c1C(=O)O)CN(C(=O)O)[C@H](C)C2.
What is the InChIKey of (6R)-2-but-3-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylic acid?
The InChIKey is FOTDDRBVWKRPRP-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-4-5-16-11(12(17)18)9-7-15(13(19)20)8(2)6-10(9)14-16/h1,8H,4-7H2,2H3,(H,17,18)(H,19,20)/t8-/m1/s1.
What are the key properties of (6R)-2-but-3-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylic acid?
(6R)-2-but-3-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-but-3-ynyl-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 155343445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).