2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid

C6H6ClN3O4 — CID 123903393

IUPAC2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C6H6ClN3O4/c7-2-4-1-5(10(13)14)8-9(4)3-6(11)12/h1H,2-3H2,(H,11,12)
InChIKeyFYEFPSQJUNKGCR-UHFFFAOYSA-N
MW219.58 g/mol
LogP0.61
Rot. Bonds4

About 2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid

2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid (PubChem CID 123903393) has the molecular formula C6H6ClN3O4 and a molecular weight of 219.58 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid
PubChem CID123903393
Molecular FormulaC6H6ClN3O4
Molecular Weight219.58 g/mol
Exact Mass219.00
IUPAC Name2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C6H6ClN3O4/c7-2-4-1-5(10(13)14)8-9(4)3-6(11)12/h1H,2-3H2,(H,11,12)
InChIKeyFYEFPSQJUNKGCR-UHFFFAOYSA-N
XLogP0.61
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.58
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid (CID 123903393) is 2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid is O=C(O)Cn1nc([N+](=O)[O-])cc1CCl.
What is the InChIKey of 2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid?
The InChIKey is FYEFPSQJUNKGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O4/c7-2-4-1-5(10(13)14)8-9(4)3-6(11)12/h1H,2-3H2,(H,11,12).
What are the key properties of 2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid?
2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid has a molecular weight of 219.58 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-3-nitropyrazol-1-yl]acetic acid is sourced from PubChem (CID 123903393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).