2-(1-methyl-3-nitropyrazol-5-yl)acetic acid

C6H7N3O4 — CID 50896684

IUPAC2-(1-methyl-3-nitropyrazol-5-yl)acetic acid
SMILESCn1nc([N+](=O)[O-])cc1CC(=O)O
InChIInChI=1S/C6H7N3O4/c1-8-4(3-6(10)11)2-5(7-8)9(12)13/h2H,3H2,1H3,(H,10,11)
InChIKeyUQCHCOCUBDFNIT-UHFFFAOYSA-N
MW185.14 g/mol
LogP-0.04
Rot. Bonds3

About 2-(1-methyl-3-nitropyrazol-5-yl)acetic acid

2-(1-methyl-3-nitropyrazol-5-yl)acetic acid (PubChem CID 50896684) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 2-(1-methyl-3-nitropyrazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-3-nitropyrazol-5-yl)acetic acid
PubChem CID50896684
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name2-(1-methyl-3-nitropyrazol-5-yl)acetic acid
SMILESCn1nc([N+](=O)[O-])cc1CC(=O)O
InChIInChI=1S/C6H7N3O4/c1-8-4(3-6(10)11)2-5(7-8)9(12)13/h2H,3H2,1H3,(H,10,11)
InChIKeyUQCHCOCUBDFNIT-UHFFFAOYSA-N
XLogP-0.04
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 ≤ 5-0.04
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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Related Compounds

2-[3-(dimethylamino)-1-methylpyrazol-5-yl]acetic acid
CID 83864170
3-(3,5-dinitropyrazol-1-yl)propanoic acid
CID 146680360
N-[(1-methyl-3-nitropyrazol-5-yl)methyl]cyclopropanamine
CID 122171512
1-methyl-3-nitropyrazol-5-amine
CID 14614016
5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole
CID 71833040
2-(5-bromo-3-nitropyrazol-1-yl)acetic acid
CID 154881721
3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid
CID 146680362
2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol
CID 135241157
2-(3,5-dinitropyrazol-1-yl)propanoic acid
CID 146680358
1-(1-methyl-5-nitropyrazol-3-yl)ethanone
CID 82412966
1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol
CID 86684017
methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate
CID 164588672

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3-nitropyrazol-5-yl)acetic acid?
The IUPAC name of 2-(1-methyl-3-nitropyrazol-5-yl)acetic acid (CID 50896684) is 2-(1-methyl-3-nitropyrazol-5-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-3-nitropyrazol-5-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-3-nitropyrazol-5-yl)acetic acid is Cn1nc([N+](=O)[O-])cc1CC(=O)O.
What is the InChIKey of 2-(1-methyl-3-nitropyrazol-5-yl)acetic acid?
The InChIKey is UQCHCOCUBDFNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-8-4(3-6(10)11)2-5(7-8)9(12)13/h2H,3H2,1H3,(H,10,11).
What are the key properties of 2-(1-methyl-3-nitropyrazol-5-yl)acetic acid?
2-(1-methyl-3-nitropyrazol-5-yl)acetic acid has a molecular weight of 185.14 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3-nitropyrazol-5-yl)acetic acid is sourced from PubChem (CID 50896684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).