1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid

C11H7BrFN3O4 — CID 107345636

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc(F)c(Br)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7BrFN3O4/c12-7-3-6(1-2-8(7)13)4-15-5-9(16(19)20)10(14-15)11(17)18/h1-3,5H,4H2,(H,17,18)
InChIKeyLBFVSKXCQCDOTF-UHFFFAOYSA-N
MW344.10 g/mol
LogP2.44
Rot. Bonds4

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid

1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345636) has the molecular formula C11H7BrFN3O4 and a molecular weight of 344.10 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
PubChem CID107345636
Molecular FormulaC11H7BrFN3O4
Molecular Weight344.10 g/mol
Exact Mass342.96
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc(F)c(Br)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7BrFN3O4/c12-7-3-6(1-2-8(7)13)4-15-5-9(16(19)20)10(14-15)11(17)18/h1-3,5H,4H2,(H,17,18)
InChIKeyLBFVSKXCQCDOTF-UHFFFAOYSA-N
XLogP2.44
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.10
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345726
4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid
CID 107345681
1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345696
1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618872
1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
CID 115371433
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345631
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345653
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345602
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole
CID 156599993
1-[(3-bromo-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811610

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid (CID 107345636) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid is O=C(O)c1nn(Cc2ccc(F)c(Br)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The InChIKey is LBFVSKXCQCDOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFN3O4/c12-7-3-6(1-2-8(7)13)4-15-5-9(16(19)20)10(14-15)11(17)18/h1-3,5H,4H2,(H,17,18).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid has a molecular weight of 344.10 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).