1-propan-2-ylpyrazole-3,5-dicarboxylic acid

C8H10N2O4 — CID 117215590

IUPAC1-propan-2-ylpyrazole-3,5-dicarboxylic acid
SMILESCC(C)n1nc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-4(2)10-6(8(13)14)3-5(9-10)7(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeyRTBDNFGYCLSVKQ-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.86
Rot. Bonds3

About 1-propan-2-ylpyrazole-3,5-dicarboxylic acid

1-propan-2-ylpyrazole-3,5-dicarboxylic acid (PubChem CID 117215590) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 1-propan-2-ylpyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-propan-2-ylpyrazole-3,5-dicarboxylic acid
PubChem CID117215590
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name1-propan-2-ylpyrazole-3,5-dicarboxylic acid
SMILESCC(C)n1nc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-4(2)10-6(8(13)14)3-5(9-10)7(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeyRTBDNFGYCLSVKQ-UHFFFAOYSA-N
XLogP0.86
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylpyrazole-3,5-dicarboxylic acid?
The IUPAC name of 1-propan-2-ylpyrazole-3,5-dicarboxylic acid (CID 117215590) is 1-propan-2-ylpyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 1-propan-2-ylpyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 1-propan-2-ylpyrazole-3,5-dicarboxylic acid is CC(C)n1nc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 1-propan-2-ylpyrazole-3,5-dicarboxylic acid?
The InChIKey is RTBDNFGYCLSVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-4(2)10-6(8(13)14)3-5(9-10)7(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 1-propan-2-ylpyrazole-3,5-dicarboxylic acid?
1-propan-2-ylpyrazole-3,5-dicarboxylic acid has a molecular weight of 198.18 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylpyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 117215590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).