5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole

C10H8ClN3O2 — CID 2827018

IUPAC5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole
SMILESCc1cc(Cl)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H8ClN3O2/c1-7-6-10(11)13(12-7)8-2-4-9(5-3-8)14(15)16/h2-6H,1H3
InChIKeyYWHZVVJSMFUHIR-UHFFFAOYSA-N
MW237.65 g/mol
LogP2.74
Rot. Bonds2

About 5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole

5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole (PubChem CID 2827018) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole
PubChem CID2827018
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole
SMILESCc1cc(Cl)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H8ClN3O2/c1-7-6-10(11)13(12-7)8-2-4-9(5-3-8)14(15)16/h2-6H,1H3
InChIKeyYWHZVVJSMFUHIR-UHFFFAOYSA-N
XLogP2.74
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 52.74
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 5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole?
The IUPAC name of 5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole (CID 2827018) is 5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole?
The canonical SMILES for 5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole is Cc1cc(Cl)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole?
The InChIKey is YWHZVVJSMFUHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c1-7-6-10(11)13(12-7)8-2-4-9(5-3-8)14(15)16/h2-6H,1H3.
What are the key properties of 5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole?
5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole has a molecular weight of 237.65 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 2827018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).