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

C6H9N3O3 — CID 82412187

IUPAC3-[(1S)-1-aminoethyl]-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESC[C@H](N)c1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C6H9N3O3/c1-2(7)4-3(6(11)12)5(10)9-8-4/h2H,7H2,1H3,(H,11,12)(H2,8,9,10)/t2-/m0/s1
InChIKeyOPCNVZGCZSAUIH-REOHCLBHSA-N
MW171.16 g/mol
LogP-0.58
Rot. Bonds2

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

3-[(1S)-1-aminoethyl]-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 82412187) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID82412187
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name3-[(1S)-1-aminoethyl]-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESC[C@H](N)c1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C6H9N3O3/c1-2(7)4-3(6(11)12)5(10)9-8-4/h2H,7H2,1H3,(H,11,12)(H2,8,9,10)/t2-/m0/s1
InChIKeyOPCNVZGCZSAUIH-REOHCLBHSA-N
XLogP-0.58
TPSA111.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-[(1S)-1-aminoethyl]-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (CID 82412187) is 3-[(1S)-1-aminoethyl]-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is C[C@H](N)c1[nH][nH]c(=O)c1C(=O)O.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is OPCNVZGCZSAUIH-REOHCLBHSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-2(7)4-3(6(11)12)5(10)9-8-4/h2H,7H2,1H3,(H,11,12)(H2,8,9,10)/t2-/m0/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
3-[(1S)-1-aminoethyl]-5-oxo-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 171.16 g/mol, XLogP of -0.58, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 82412187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).