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

C12H11BrFN3O2 — CID 47214236

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(Cc2cc(Br)ccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H11BrFN3O2/c1-7-12(17(18)19)8(2)16(15-7)6-9-5-10(13)3-4-11(9)14/h3-5H,6H2,1-2H3
InChIKeyMTHDOJPRNBXSAJ-UHFFFAOYSA-N
MW328.14 g/mol
LogP3.36
Rot. Bonds3

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

1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole (PubChem CID 47214236) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
PubChem CID47214236
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(Cc2cc(Br)ccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H11BrFN3O2/c1-7-12(17(18)19)8(2)16(15-7)6-9-5-10(13)3-4-11(9)14/h3-5H,6H2,1-2H3
InChIKeyMTHDOJPRNBXSAJ-UHFFFAOYSA-N
XLogP3.36
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 53.36
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-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647471
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17026480
1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62731319
2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridine
CID 55075456
4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128749
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 7015130
[1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 114382281
2-(5-bromo-2-methoxyphenyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3-thiazole
CID 18226999
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411187
2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 115774452
2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-7-methylsulfanylquinoline
CID 8006241

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole (CID 47214236) is 1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole is Cc1nn(Cc2cc(Br)ccc2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The InChIKey is MTHDOJPRNBXSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c1-7-12(17(18)19)8(2)16(15-7)6-9-5-10(13)3-4-11(9)14/h3-5H,6H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole has a molecular weight of 328.14 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 47214236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).