1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid

C7H6N2O4 — CID 69191373

IUPAC1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C2=COCO2)n1
InChIInChI=1S/C7H6N2O4/c10-7(11)5-1-2-9(8-5)6-3-12-4-13-6/h1-3H,4H2,(H,10,11)
InChIKeyXCBWNUJHJGIMOK-UHFFFAOYSA-N
MW182.13 g/mol
LogP0.34
Rot. Bonds2

About 1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid

1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid (PubChem CID 69191373) has the molecular formula C7H6N2O4 and a molecular weight of 182.13 g/mol. Its IUPAC name is 1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid
PubChem CID69191373
Molecular FormulaC7H6N2O4
Molecular Weight182.13 g/mol
Exact Mass182.03
IUPAC Name1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C2=COCO2)n1
InChIInChI=1S/C7H6N2O4/c10-7(11)5-1-2-9(8-5)6-3-12-4-13-6/h1-3H,4H2,(H,10,11)
InChIKeyXCBWNUJHJGIMOK-UHFFFAOYSA-N
XLogP0.34
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid (CID 69191373) is 1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(C2=COCO2)n1.
What is the InChIKey of 1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid?
The InChIKey is XCBWNUJHJGIMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4/c10-7(11)5-1-2-9(8-5)6-3-12-4-13-6/h1-3H,4H2,(H,10,11).
What are the key properties of 1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid?
1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid has a molecular weight of 182.13 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxol-4-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 69191373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).