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

C7H10N2O4 — CID 42961321

IUPAC4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
SMILESCC(O)Cc1c(C(=O)O)[nH][nH]c1=O
InChIInChI=1S/C7H10N2O4/c1-3(10)2-4-5(7(12)13)8-9-6(4)11/h3,10H,2H2,1H3,(H,12,13)(H2,8,9,11)
InChIKeyXIAUIPUBJGVUDU-UHFFFAOYSA-N
MW186.17 g/mol
LogP-0.68
Rot. Bonds3

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

4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid (PubChem CID 42961321) has the molecular formula C7H10N2O4 and a molecular weight of 186.17 g/mol. Its IUPAC name is 4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
PubChem CID42961321
Molecular FormulaC7H10N2O4
Molecular Weight186.17 g/mol
Exact Mass186.06
IUPAC Name4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
SMILESCC(O)Cc1c(C(=O)O)[nH][nH]c1=O
InChIInChI=1S/C7H10N2O4/c1-3(10)2-4-5(7(12)13)8-9-6(4)11/h3,10H,2H2,1H3,(H,12,13)(H2,8,9,11)
InChIKeyXIAUIPUBJGVUDU-UHFFFAOYSA-N
XLogP-0.68
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
The IUPAC name of 4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid (CID 42961321) is 4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for 4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid is CC(O)Cc1c(C(=O)O)[nH][nH]c1=O.
What is the InChIKey of 4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
The InChIKey is XIAUIPUBJGVUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4/c1-3(10)2-4-5(7(12)13)8-9-6(4)11/h3,10H,2H2,1H3,(H,12,13)(H2,8,9,11).
What are the key properties of 4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid has a molecular weight of 186.17 g/mol, XLogP of -0.68, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 42961321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).