3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid

C7H8N2O4 — CID 105440926

IUPAC3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid
SMILESO=C(O)C1COCc2c1[nH][nH]c2=O
InChIInChI=1S/C7H8N2O4/c10-6-3-1-13-2-4(7(11)12)5(3)8-9-6/h4H,1-2H2,(H,11,12)(H2,8,9,10)
InChIKeyPCIPEBLKMASYQO-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.60
Rot. Bonds1

About 3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid

3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid (PubChem CID 105440926) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid
PubChem CID105440926
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid
SMILESO=C(O)C1COCc2c1[nH][nH]c2=O
InChIInChI=1S/C7H8N2O4/c10-6-3-1-13-2-4(7(11)12)5(3)8-9-6/h4H,1-2H2,(H,11,12)(H2,8,9,10)
InChIKeyPCIPEBLKMASYQO-UHFFFAOYSA-N
XLogP-0.60
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid?
The IUPAC name of 3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid (CID 105440926) is 3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid.
What is the SMILES notation for 3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid?
The canonical SMILES for 3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid is O=C(O)C1COCc2c1[nH][nH]c2=O.
What is the InChIKey of 3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid?
The InChIKey is PCIPEBLKMASYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c10-6-3-1-13-2-4(7(11)12)5(3)8-9-6/h4H,1-2H2,(H,11,12)(H2,8,9,10).
What are the key properties of 3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid?
3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of -0.60, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,4,6,7-tetrahydro-1H-pyrano[4,3-c]pyrazole-7-carboxylic acid is sourced from PubChem (CID 105440926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).