1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole

C11H10FN3O2 — CID 171134022

IUPAC1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole
SMILESCc1cn(Cc2ccccc2F)nc1[N+](=O)[O-]
InChIInChI=1S/C11H10FN3O2/c1-8-6-14(13-11(8)15(16)17)7-9-4-2-3-5-10(9)12/h2-6H,7H2,1H3
InChIKeyTWWWIGXIZYPSEV-UHFFFAOYSA-N
MW235.22 g/mol
LogP2.29
Rot. Bonds3

About 1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole

1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole (PubChem CID 171134022) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole
PubChem CID171134022
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole
SMILESCc1cn(Cc2ccccc2F)nc1[N+](=O)[O-]
InChIInChI=1S/C11H10FN3O2/c1-8-6-14(13-11(8)15(16)17)7-9-4-2-3-5-10(9)12/h2-6H,7H2,1H3
InChIKeyTWWWIGXIZYPSEV-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

4-chloro-1-[(2-fluorophenyl)methyl]-3-nitropyrazole
CID 7017487
1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid
CID 122171724
1-[(2-fluorophenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 86815511
1-[(2-fluorophenyl)methyl]-4-nitropyrazole
CID 573054
1-[(3-bromophenyl)methyl]-4-methyl-3-nitropyrazole
CID 163337061
1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 115371516
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19287718
1-[(2-fluorophenyl)methyl]-3-methyl-1,2,4-triazole
CID 172850572
(2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
CID 106932970
1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
CID 112560315
N-methyl-2-[(4-methyl-3-nitropyrazol-1-yl)methyl]pyridin-4-amine
CID 79250794
1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one
CID 25219637

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole (CID 171134022) is 1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole is Cc1cn(Cc2ccccc2F)nc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole?
The InChIKey is TWWWIGXIZYPSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-8-6-14(13-11(8)15(16)17)7-9-4-2-3-5-10(9)12/h2-6H,7H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole?
1-[(2-fluorophenyl)methyl]-4-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]-4-methyl-3-nitropyrazole is sourced from PubChem (CID 171134022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).