1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole

C12H11ClFN3O2 — CID 973646

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClFN3O2/c1-7-12(17(18)19)8(2)16(15-7)6-9-3-4-10(14)5-11(9)13/h3-5H,6H2,1-2H3
InChIKeyZQFKLQJYTWYOLD-UHFFFAOYSA-N
MW283.69 g/mol
LogP3.25
Rot. Bonds3

About 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole

1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole (PubChem CID 973646) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
PubChem CID973646
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H11ClFN3O2/c1-7-12(17(18)19)8(2)16(15-7)6-9-3-4-10(14)5-11(9)13/h3-5H,6H2,1-2H3
InChIKeyZQFKLQJYTWYOLD-UHFFFAOYSA-N
XLogP3.25
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 53.25
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-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole (CID 973646) is 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole is Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The InChIKey is ZQFKLQJYTWYOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c1-7-12(17(18)19)8(2)16(15-7)6-9-3-4-10(14)5-11(9)13/h3-5H,6H2,1-2H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole has a molecular weight of 283.69 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 973646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).