2-(5-methyl-3-nitropyrazol-1-yl)acetate

C6H6N3O4- — CID 5078848

IUPAC2-(5-methyl-3-nitropyrazol-1-yl)acetate
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-4-2-5(9(12)13)7-8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)/p-1
InChIKeyLBYOSHLKRWXEKE-UHFFFAOYSA-M
MW184.13 g/mol
LogP-1.15
Rot. Bonds3

About 2-(5-methyl-3-nitropyrazol-1-yl)acetate

2-(5-methyl-3-nitropyrazol-1-yl)acetate (PubChem CID 5078848) has the molecular formula C6H6N3O4- and a molecular weight of 184.13 g/mol. Its IUPAC name is 2-(5-methyl-3-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-(5-methyl-3-nitropyrazol-1-yl)acetate
PubChem CID5078848
Molecular FormulaC6H6N3O4-
Molecular Weight184.13 g/mol
Exact Mass184.04
IUPAC Name2-(5-methyl-3-nitropyrazol-1-yl)acetate
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-4-2-5(9(12)13)7-8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)/p-1
InChIKeyLBYOSHLKRWXEKE-UHFFFAOYSA-M
XLogP-1.15
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.13
LogP ≤ 5-1.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1230022
4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid
CID 4138565
(5-Methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1230023
(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid
CID 1279585
5-Methyl-3,4-dinitro-1H-pyrazole-1-acetic acid
CID 3104804
Methyl 2-(3-amino-5-methyl-1H-pyrazol-1-yl)acetate
CID 50999529
2-(3-amino-5-methyl-1H-pyrazol-1-yl)acetic acid hydrochloride
CID 75481546
1,5-dimethyl-3-nitro-1H-pyrazole
CID 7017836
2-(3-amino-5-methyl-1H-pyrazol-1-yl)acetic acid
CID 19576750
ethyl (5-methyl-3-nitro-1H-pyrazol-1-yl)acetate
CID 771926
1,3-dimethyl-5-nitro-1H-pyrazole
CID 6422592
5-methyl-3-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 25247455

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)acetate?
The IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)acetate (CID 5078848) is 2-(5-methyl-3-nitropyrazol-1-yl)acetate.
What is the SMILES notation for 2-(5-methyl-3-nitropyrazol-1-yl)acetate?
The canonical SMILES for 2-(5-methyl-3-nitropyrazol-1-yl)acetate is Cc1cc([N+](=O)[O-])nn1CC(=O)[O-].
What is the InChIKey of 2-(5-methyl-3-nitropyrazol-1-yl)acetate?
The InChIKey is LBYOSHLKRWXEKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7N3O4/c1-4-2-5(9(12)13)7-8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-(5-methyl-3-nitropyrazol-1-yl)acetate?
2-(5-methyl-3-nitropyrazol-1-yl)acetate has a molecular weight of 184.13 g/mol, XLogP of -1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 5078848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).