1H-indazole-3-carboxylic acid

C16H12N4O4 — CID 139053955

IUPAC1H-indazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2ccccc12.O=C(O)c1n[nH]c2ccccc12
InChIInChI=1S/2C8H6N2O2/c2*11-8(12)7-5-3-1-2-4-6(5)9-10-7/h2*1-4H,(H,9,10)(H,11,12)
InChIKeyDTFPUKZWBMFERM-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.52
Rot. Bonds2

About 1H-indazole-3-carboxylic acid

1H-indazole-3-carboxylic acid (PubChem CID 139053955) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name1H-indazole-3-carboxylic acid
PubChem CID139053955
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name1H-indazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2ccccc12.O=C(O)c1n[nH]c2ccccc12
InChIInChI=1S/2C8H6N2O2/c2*11-8(12)7-5-3-1-2-4-6(5)9-10-7/h2*1-4H,(H,9,10)(H,11,12)
InChIKeyDTFPUKZWBMFERM-UHFFFAOYSA-N
XLogP2.52
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-indazole-3-carboxylic acid?
The IUPAC name of 1H-indazole-3-carboxylic acid (CID 139053955) is 1H-indazole-3-carboxylic acid.
What is the SMILES notation for 1H-indazole-3-carboxylic acid?
The canonical SMILES for 1H-indazole-3-carboxylic acid is O=C(O)c1n[nH]c2ccccc12.O=C(O)c1n[nH]c2ccccc12.
What is the InChIKey of 1H-indazole-3-carboxylic acid?
The InChIKey is DTFPUKZWBMFERM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6N2O2/c2*11-8(12)7-5-3-1-2-4-6(5)9-10-7/h2*1-4H,(H,9,10)(H,11,12).
What are the key properties of 1H-indazole-3-carboxylic acid?
1H-indazole-3-carboxylic acid has a molecular weight of 324.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazole-3-carboxylic acid is sourced from PubChem (CID 139053955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).