1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid

C20H16BrF3N2O3 — CID 11476911

IUPAC1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16BrF3N2O3/c1-12-8-17(19(27)28)25-26(12)10-14-9-16(21)6-7-18(14)29-11-13-2-4-15(5-3-13)20(22,23)24/h2-9H,10-11H2,1H3,(H,27,28)
InChIKeyBRNLGNMUIVCUED-UHFFFAOYSA-N
MW469.26 g/mol
LogP5.30
Rot. Bonds6

About 1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid

1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 11476911) has the molecular formula C20H16BrF3N2O3 and a molecular weight of 469.26 g/mol. Its IUPAC name is 1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID11476911
Molecular FormulaC20H16BrF3N2O3
Molecular Weight469.26 g/mol
Exact Mass468.03
IUPAC Name1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16BrF3N2O3/c1-12-8-17(19(27)28)25-26(12)10-14-9-16(21)6-7-18(14)29-11-13-2-4-15(5-3-13)20(22,23)24/h2-9H,10-11H2,1H3,(H,27,28)
InChIKeyBRNLGNMUIVCUED-UHFFFAOYSA-N
XLogP5.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.26
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (CID 11476911) is 1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is BRNLGNMUIVCUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N2O3/c1-12-8-17(19(27)28)25-26(12)10-14-9-16(21)6-7-18(14)29-11-13-2-4-15(5-3-13)20(22,23)24/h2-9H,10-11H2,1H3,(H,27,28).
What are the key properties of 1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
1-[[5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 469.26 g/mol, XLogP of 5.30, 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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11476911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).