1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid

C12H9BrF2N2O2 — CID 106264462

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H9BrF2N2O2/c1-6-7(12(18)19)4-16-17(6)5-8-10(14)3-2-9(13)11(8)15/h2-4H,5H2,1H3,(H,18,19)
InChIKeyQMFNGOSARLKBIR-UHFFFAOYSA-N
MW331.12 g/mol
LogP2.98
Rot. Bonds3

About 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid

1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 106264462) has the molecular formula C12H9BrF2N2O2 and a molecular weight of 331.12 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID106264462
Molecular FormulaC12H9BrF2N2O2
Molecular Weight331.12 g/mol
Exact Mass329.98
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H9BrF2N2O2/c1-6-7(12(18)19)4-16-17(6)5-8-10(14)3-2-9(13)11(8)15/h2-4H,5H2,1H3,(H,18,19)
InChIKeyQMFNGOSARLKBIR-UHFFFAOYSA-N
XLogP2.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 112652512
2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 106269647
1-[(3-bromo-2,6-difluorophenyl)methyl]indazole
CID 114166471
5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 114012248
[2-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 114166751
5-bromo-4-fluoropyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 172640831
6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one
CID 114166631
4-bromo-2-(bromomethyl)-3-fluorobenzoic acid
CID 99769919
7-bromo-4-fluoropyrazolo[1,5-a]pyridine-3-carboxylic acid;ethane
CID 153371953
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880971

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid (CID 106264462) is 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is QMFNGOSARLKBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O2/c1-6-7(12(18)19)4-16-17(6)5-8-10(14)3-2-9(13)11(8)15/h2-4H,5H2,1H3,(H,18,19).
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 331.12 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 106264462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).