1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole

C11H10FN3O2 — CID 823300

IUPAC1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccccc1F
InChIInChI=1S/C11H10FN3O2/c1-8-6-11(15(16)17)13-14(8)7-9-4-2-3-5-10(9)12/h2-6H,7H2,1H3
InChIKeyFJJBECZXCHAOKU-UHFFFAOYSA-N
MW235.22 g/mol
LogP2.29
Rot. Bonds3

About 1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole

1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole (PubChem CID 823300) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole
PubChem CID823300
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccccc1F
InChIInChI=1S/C11H10FN3O2/c1-8-6-11(15(16)17)13-14(8)7-9-4-2-3-5-10(9)12/h2-6H,7H2,1H3
InChIKeyFJJBECZXCHAOKU-UHFFFAOYSA-N
XLogP2.29
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 52.29
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-fluorophenyl)methyl]-5-methyl-3-nitropyrazole?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole (CID 823300) is 1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole is Cc1cc([N+](=O)[O-])nn1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole?
The InChIKey is FJJBECZXCHAOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-8-6-11(15(16)17)13-14(8)7-9-4-2-3-5-10(9)12/h2-6H,7H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole?
1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole has a molecular weight of 235.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-5-methyl-3-nitropyrazole is sourced from PubChem (CID 823300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).