1-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole

C11H10FN3O2 — CID 139348953

IUPAC1-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole
SMILESCc1cc([N+](=O)[O-])n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C11H10FN3O2/c1-8-6-11(15(16)17)14(13-8)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3
InChIKeyQZZQOPCFZGSKQK-UHFFFAOYSA-N
MW235.22 g/mol
LogP2.29
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole

1-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole (PubChem CID 139348953) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole
PubChem CID139348953
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name1-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole
SMILESCc1cc([N+](=O)[O-])n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C11H10FN3O2/c1-8-6-11(15(16)17)14(13-8)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3
InChIKeyQZZQOPCFZGSKQK-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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Related Compounds

1-benzyl-3-methyl-1H-pyrazol-5-amine
CID 769146
N-benzyl-N-methyl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 671670
1-(4-fluorobenzyl)-5-methyl-3-nitro-1H-pyrazole
CID 1506733
3-(4-Fluorophenyl)-1-methyl-1H-pyrazol-5-amine
CID 6483872
1-(2-Fluoro-benzyl)-5-methyl-3-nitro-1H-pyrazole
CID 823300
5-methyl-3-nitro-1-(pentafluorobenzyl)-1H-pyrazole
CID 2060885
Benzyl-[4-(1,5-dimethyl-4-nitro-1H-pyrazol-3-ylazo)-phenyl]-ethyl-amine
CID 3651651
N-(4-fluorobenzyl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 4988268
(1E)-1-(2,4-difluorophenyl)ethanone (1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)hydrazone
CID 9629922
Pyrazole, 5-amino-3-methyl-1-phenethyl-
CID 3040480
1-(4-fluorobenzyl)-3-nitro-1H-pyrazole
CID 973650
3-(3,5-Difluorophenyl)-1-methyl-1H-pyrazol-5-amine
CID 43158892

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole (CID 139348953) is 1-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole is Cc1cc([N+](=O)[O-])n(Cc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole?
The InChIKey is QZZQOPCFZGSKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-8-6-11(15(16)17)14(13-8)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole?
1-[(4-fluorophenyl)methyl]-3-methyl-5-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-[(4-fluorophenyl)methyl]-3-methyl-5-nitropyrazole is sourced from PubChem (CID 139348953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).