2-(3-methyl-4-nitropyrazol-1-yl)acetic acid

C6H7N3O4 — CID 4715185

IUPAC2-(3-methyl-4-nitropyrazol-1-yl)acetic acid
SMILESCc1nn(CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-4-5(9(12)13)2-8(7-4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKeyXIXBNMMGKJHUJH-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.18
Rot. Bonds3

About 2-(3-methyl-4-nitropyrazol-1-yl)acetic acid

2-(3-methyl-4-nitropyrazol-1-yl)acetic acid (PubChem CID 4715185) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 2-(3-methyl-4-nitropyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-4-nitropyrazol-1-yl)acetic acid
PubChem CID4715185
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name2-(3-methyl-4-nitropyrazol-1-yl)acetic acid
SMILESCc1nn(CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-4-5(9(12)13)2-8(7-4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChIKeyXIXBNMMGKJHUJH-UHFFFAOYSA-N
XLogP0.18
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitropyrazol-1-yl)acetic acid?
The IUPAC name of 2-(3-methyl-4-nitropyrazol-1-yl)acetic acid (CID 4715185) is 2-(3-methyl-4-nitropyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-4-nitropyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-4-nitropyrazol-1-yl)acetic acid is Cc1nn(CC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitropyrazol-1-yl)acetic acid?
The InChIKey is XIXBNMMGKJHUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-4-5(9(12)13)2-8(7-4)3-6(10)11/h2H,3H2,1H3,(H,10,11).
What are the key properties of 2-(3-methyl-4-nitropyrazol-1-yl)acetic acid?
2-(3-methyl-4-nitropyrazol-1-yl)acetic acid has a molecular weight of 185.14 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitropyrazol-1-yl)acetic acid is sourced from PubChem (CID 4715185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).