4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid

C10H12N6O3 — CID 2808998

IUPAC4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid
SMILESCn1ncc2c(NNC(=O)CCC(=O)O)ncnc21
InChIInChI=1S/C10H12N6O3/c1-16-10-6(4-13-16)9(11-5-12-10)15-14-7(17)2-3-8(18)19/h4-5H,2-3H2,1H3,(H,14,17)(H,18,19)(H,11,12,15)
InChIKeyNSIFNAWXFPJCAU-UHFFFAOYSA-N
MW264.25 g/mol
LogP-0.33
Rot. Bonds5

About 4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid

4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid (PubChem CID 2808998) has the molecular formula C10H12N6O3 and a molecular weight of 264.25 g/mol. Its IUPAC name is 4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid
PubChem CID2808998
Molecular FormulaC10H12N6O3
Molecular Weight264.25 g/mol
Exact Mass264.10
IUPAC Name4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid
SMILESCn1ncc2c(NNC(=O)CCC(=O)O)ncnc21
InChIInChI=1S/C10H12N6O3/c1-16-10-6(4-13-16)9(11-5-12-10)15-14-7(17)2-3-8(18)19/h4-5H,2-3H2,1H3,(H,14,17)(H,18,19)(H,11,12,15)
InChIKeyNSIFNAWXFPJCAU-UHFFFAOYSA-N
XLogP-0.33
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid (CID 2808998) is 4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid is Cn1ncc2c(NNC(=O)CCC(=O)O)ncnc21.
What is the InChIKey of 4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid?
The InChIKey is NSIFNAWXFPJCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O3/c1-16-10-6(4-13-16)9(11-5-12-10)15-14-7(17)2-3-8(18)19/h4-5H,2-3H2,1H3,(H,14,17)(H,18,19)(H,11,12,15).
What are the key properties of 4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid?
4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid has a molecular weight of 264.25 g/mol, XLogP of -0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 2808998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).