4-chloro-1-methyl-3-nitropyrazole

C4H4ClN3O2 — CID 12845035

IUPAC4-chloro-1-methyl-3-nitropyrazole
SMILESCn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C4H4ClN3O2/c1-7-2-3(5)4(6-7)8(9)10/h2H,1H3
InChIKeyAOXWAIJORDLPSN-UHFFFAOYSA-N
MW161.55 g/mol
LogP0.98
Rot. Bonds1

About 4-chloro-1-methyl-3-nitropyrazole

4-chloro-1-methyl-3-nitropyrazole (PubChem CID 12845035) has the molecular formula C4H4ClN3O2 and a molecular weight of 161.55 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-nitropyrazole.

Molecular Properties

Compound Name4-chloro-1-methyl-3-nitropyrazole
PubChem CID12845035
Molecular FormulaC4H4ClN3O2
Molecular Weight161.55 g/mol
Exact Mass161.00
IUPAC Name4-chloro-1-methyl-3-nitropyrazole
SMILESCn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C4H4ClN3O2/c1-7-2-3(5)4(6-7)8(9)10/h2H,1H3
InChIKeyAOXWAIJORDLPSN-UHFFFAOYSA-N
XLogP0.98
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.55
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-chloro-1-methyl-3-nitropyrazole?
The IUPAC name of 4-chloro-1-methyl-3-nitropyrazole (CID 12845035) is 4-chloro-1-methyl-3-nitropyrazole.
What is the SMILES notation for 4-chloro-1-methyl-3-nitropyrazole?
The canonical SMILES for 4-chloro-1-methyl-3-nitropyrazole is Cn1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 4-chloro-1-methyl-3-nitropyrazole?
The InChIKey is AOXWAIJORDLPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClN3O2/c1-7-2-3(5)4(6-7)8(9)10/h2H,1H3.
What are the key properties of 4-chloro-1-methyl-3-nitropyrazole?
4-chloro-1-methyl-3-nitropyrazole has a molecular weight of 161.55 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-nitropyrazole is sourced from PubChem (CID 12845035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).