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

C19H15BrF2N2O3 — CID 11407950

IUPAC1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1c(F)cccc1F
InChIInChI=1S/C19H15BrF2N2O3/c1-11-7-17(19(25)26)23-24(11)9-12-8-13(20)5-6-18(12)27-10-14-15(21)3-2-4-16(14)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyMBOOYYNGNHOKNT-UHFFFAOYSA-N
MW437.24 g/mol
LogP4.56
Rot. Bonds6

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

1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 11407950) has the molecular formula C19H15BrF2N2O3 and a molecular weight of 437.24 g/mol. Its IUPAC name is 1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID11407950
Molecular FormulaC19H15BrF2N2O3
Molecular Weight437.24 g/mol
Exact Mass436.02
IUPAC Name1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1c(F)cccc1F
InChIInChI=1S/C19H15BrF2N2O3/c1-11-7-17(19(25)26)23-24(11)9-12-8-13(20)5-6-18(12)27-10-14-15(21)3-2-4-16(14)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyMBOOYYNGNHOKNT-UHFFFAOYSA-N
XLogP4.56
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[(5-Bromo-2-{[(2,4-difluorophenyl)methyl]oxy}phenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 11189804
EP1-antagonist-1
CID 11340370
Sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 46926351
1-[[5-Bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11178058
1-[[5-Bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11178059
1-(2-(benzyloxy)-5-bromobenzyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 11235004
1-[[5-Bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11269978
1-[[5-Bromo-2-[(3-bromophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11271578
1-[[2-[(2,4-Dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11281276
1-[[5-Bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11281855
1-[[5-Bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11305124
1-[(5-Bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid
CID 11317344

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (CID 11407950) is 1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1c(F)cccc1F.
What is the InChIKey of 1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is MBOOYYNGNHOKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2N2O3/c1-11-7-17(19(25)26)23-24(11)9-12-8-13(20)5-6-18(12)27-10-14-15(21)3-2-4-16(14)22/h2-8H,9-10H2,1H3,(H,25,26).
What are the key properties of 1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 437.24 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-[(2,6-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11407950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).