2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid

C6H9N3O3 — CID 82653287

IUPAC2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid
SMILESCc1[nH][nH]c(=O)c1C(N)C(=O)O
InChIInChI=1S/C6H9N3O3/c1-2-3(4(7)6(11)12)5(10)9-8-2/h4H,7H2,1H3,(H,11,12)(H2,8,9,10)
InChIKeyUSYKCXGFOYWFPC-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.90
Rot. Bonds2

About 2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid

2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid (PubChem CID 82653287) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid
PubChem CID82653287
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid
SMILESCc1[nH][nH]c(=O)c1C(N)C(=O)O
InChIInChI=1S/C6H9N3O3/c1-2-3(4(7)6(11)12)5(10)9-8-2/h4H,7H2,1H3,(H,11,12)(H2,8,9,10)
InChIKeyUSYKCXGFOYWFPC-UHFFFAOYSA-N
XLogP-0.90
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 ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid?
The IUPAC name of 2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid (CID 82653287) is 2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid?
The canonical SMILES for 2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid is Cc1[nH][nH]c(=O)c1C(N)C(=O)O.
What is the InChIKey of 2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid?
The InChIKey is USYKCXGFOYWFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-2-3(4(7)6(11)12)5(10)9-8-2/h4H,7H2,1H3,(H,11,12)(H2,8,9,10).
What are the key properties of 2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid?
2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid has a molecular weight of 171.16 g/mol, XLogP of -0.90, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetic acid is sourced from PubChem (CID 82653287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).