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

C6H9N3O3 — CID 82412189

IUPAC3-(2-aminoethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESNCCc1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C6H9N3O3/c7-2-1-3-4(6(11)12)5(10)9-8-3/h1-2,7H2,(H,11,12)(H2,8,9,10)
InChIKeyMYCXFEDZDNTBNO-UHFFFAOYSA-N
MW171.16 g/mol
LogP-1.10
Rot. Bonds3

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

3-(2-aminoethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 82412189) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID82412189
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name3-(2-aminoethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESNCCc1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C6H9N3O3/c7-2-1-3-4(6(11)12)5(10)9-8-3/h1-2,7H2,(H,11,12)(H2,8,9,10)
InChIKeyMYCXFEDZDNTBNO-UHFFFAOYSA-N
XLogP-1.10
TPSA111.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-(2-aminoethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (CID 82412189) is 3-(2-aminoethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-aminoethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-(2-aminoethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is NCCc1[nH][nH]c(=O)c1C(=O)O.
What is the InChIKey of 3-(2-aminoethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is MYCXFEDZDNTBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c7-2-1-3-4(6(11)12)5(10)9-8-3/h1-2,7H2,(H,11,12)(H2,8,9,10).
What are the key properties of 3-(2-aminoethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
3-(2-aminoethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 171.16 g/mol, XLogP of -1.10, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 82412189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).