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

C6H5N3O3 — CID 82413987

IUPAC3-(cyanomethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESN#CCc1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C6H5N3O3/c7-2-1-3-4(6(11)12)5(10)9-8-3/h1H2,(H,11,12)(H2,8,9,10)
InChIKeyKQDJWGBTDYAXBY-UHFFFAOYSA-N
MW167.12 g/mol
LogP-0.53
Rot. Bonds2

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

3-(cyanomethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 82413987) has the molecular formula C6H5N3O3 and a molecular weight of 167.12 g/mol. Its IUPAC name is 3-(cyanomethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(cyanomethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID82413987
Molecular FormulaC6H5N3O3
Molecular Weight167.12 g/mol
Exact Mass167.03
IUPAC Name3-(cyanomethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESN#CCc1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C6H5N3O3/c7-2-1-3-4(6(11)12)5(10)9-8-3/h1H2,(H,11,12)(H2,8,9,10)
InChIKeyKQDJWGBTDYAXBY-UHFFFAOYSA-N
XLogP-0.53
TPSA109.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-(cyanomethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (CID 82413987) is 3-(cyanomethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(cyanomethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-(cyanomethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is N#CCc1[nH][nH]c(=O)c1C(=O)O.
What is the InChIKey of 3-(cyanomethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is KQDJWGBTDYAXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O3/c7-2-1-3-4(6(11)12)5(10)9-8-3/h1H2,(H,11,12)(H2,8,9,10).
What are the key properties of 3-(cyanomethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
3-(cyanomethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 167.12 g/mol, XLogP of -0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 82413987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).