1-(chloromethyl)-3-nitropyrazole

C4H4ClN3O2 — CID 3250991

IUPAC1-(chloromethyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1ccn(CCl)n1
InChIInChI=1S/C4H4ClN3O2/c5-3-7-2-1-4(6-7)8(9)10/h1-2H,3H2
InChIKeyIAHWBFFRJXENRJ-UHFFFAOYSA-N
MW161.55 g/mol
LogP0.99
Rot. Bonds2

About 1-(chloromethyl)-3-nitropyrazole

1-(chloromethyl)-3-nitropyrazole (PubChem CID 3250991) has the molecular formula C4H4ClN3O2 and a molecular weight of 161.55 g/mol. Its IUPAC name is 1-(chloromethyl)-3-nitropyrazole.

Molecular Properties

Compound Name1-(chloromethyl)-3-nitropyrazole
PubChem CID3250991
Molecular FormulaC4H4ClN3O2
Molecular Weight161.55 g/mol
Exact Mass161.00
IUPAC Name1-(chloromethyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1ccn(CCl)n1
InChIInChI=1S/C4H4ClN3O2/c5-3-7-2-1-4(6-7)8(9)10/h1-2H,3H2
InChIKeyIAHWBFFRJXENRJ-UHFFFAOYSA-N
XLogP0.99
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.55
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(chloromethyl)-3-nitropyrazole?
The IUPAC name of 1-(chloromethyl)-3-nitropyrazole (CID 3250991) is 1-(chloromethyl)-3-nitropyrazole.
What is the SMILES notation for 1-(chloromethyl)-3-nitropyrazole?
The canonical SMILES for 1-(chloromethyl)-3-nitropyrazole is O=[N+]([O-])c1ccn(CCl)n1.
What is the InChIKey of 1-(chloromethyl)-3-nitropyrazole?
The InChIKey is IAHWBFFRJXENRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClN3O2/c5-3-7-2-1-4(6-7)8(9)10/h1-2H,3H2.
What are the key properties of 1-(chloromethyl)-3-nitropyrazole?
1-(chloromethyl)-3-nitropyrazole has a molecular weight of 161.55 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-nitropyrazole is sourced from PubChem (CID 3250991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).