1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole

C11H10ClN3O2 — CID 773529

IUPAC1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H10ClN3O2/c1-7-5-8(2)14(13-7)11-6-9(12)3-4-10(11)15(16)17/h3-6H,1-2H3
InChIKeyVGFOBZCITTUJFF-UHFFFAOYSA-N
MW251.67 g/mol
LogP3.05
Rot. Bonds2

About 1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole

1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole (PubChem CID 773529) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole
PubChem CID773529
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H10ClN3O2/c1-7-5-8(2)14(13-7)11-6-9(12)3-4-10(11)15(16)17/h3-6H,1-2H3
InChIKeyVGFOBZCITTUJFF-UHFFFAOYSA-N
XLogP3.05
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 53.05
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 1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole (CID 773529) is 1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole is Cc1cc(C)n(-c2cc(Cl)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole?
The InChIKey is VGFOBZCITTUJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-7-5-8(2)14(13-7)11-6-9(12)3-4-10(11)15(16)17/h3-6H,1-2H3.
What are the key properties of 1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole?
1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole has a molecular weight of 251.67 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 773529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).