2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate

C6H5ClN3O4- — CID 5164206

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)[O-]
InChIInChI=1S/C6H6ClN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)/p-1
InChIKeyARQFVRQZKJYVKU-UHFFFAOYSA-M
MW218.58 g/mol
LogP-0.50
Rot. Bonds3

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate (PubChem CID 5164206) has the molecular formula C6H5ClN3O4- and a molecular weight of 218.58 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate
PubChem CID5164206
Molecular FormulaC6H5ClN3O4-
Molecular Weight218.58 g/mol
Exact Mass218.00
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)[O-]
InChIInChI=1S/C6H6ClN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)/p-1
InChIKeyARQFVRQZKJYVKU-UHFFFAOYSA-M
XLogP-0.50
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.58
LogP ≤ 5-0.50
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate (CID 5164206) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)[O-].
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate?
The InChIKey is ARQFVRQZKJYVKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6ClN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)/p-1.
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate has a molecular weight of 218.58 g/mol, XLogP of -0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 5164206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).