3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid

C7H8N2O4 — CID 82406846

IUPAC3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid
SMILESCC(=O)Cc1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C7H8N2O4/c1-3(10)2-4-5(7(12)13)6(11)9-8-4/h2H2,1H3,(H,12,13)(H2,8,9,11)
InChIKeyFHCUGEKTELEWIK-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.47
Rot. Bonds3

About 3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid

3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 82406846) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID82406846
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid
SMILESCC(=O)Cc1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C7H8N2O4/c1-3(10)2-4-5(7(12)13)6(11)9-8-4/h2H2,1H3,(H,12,13)(H2,8,9,11)
InChIKeyFHCUGEKTELEWIK-UHFFFAOYSA-N
XLogP-0.47
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid (CID 82406846) is 3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid is CC(=O)Cc1[nH][nH]c(=O)c1C(=O)O.
What is the InChIKey of 3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is FHCUGEKTELEWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-3(10)2-4-5(7(12)13)6(11)9-8-4/h2H2,1H3,(H,12,13)(H2,8,9,11).
What are the key properties of 3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid?
3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of -0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-(2-oxopropyl)-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 82406846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).