2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C14H14BrFN2O2 — CID 61293919

IUPAC2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2cc(Br)ccc2F)c(C)c1CC(=O)O
InChIInChI=1S/C14H14BrFN2O2/c1-8-12(6-14(19)20)9(2)18(17-8)7-10-5-11(15)3-4-13(10)16/h3-5H,6-7H2,1-2H3,(H,19,20)
InChIKeyINMZMIQHCAUIAV-UHFFFAOYSA-N
MW341.18 g/mol
LogP3.08
Rot. Bonds4

About 2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 61293919) has the molecular formula C14H14BrFN2O2 and a molecular weight of 341.18 g/mol. Its IUPAC name is 2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID61293919
Molecular FormulaC14H14BrFN2O2
Molecular Weight341.18 g/mol
Exact Mass340.02
IUPAC Name2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2cc(Br)ccc2F)c(C)c1CC(=O)O
InChIInChI=1S/C14H14BrFN2O2/c1-8-12(6-14(19)20)9(2)18(17-8)7-10-5-11(15)3-4-13(10)16/h3-5H,6-7H2,1-2H3,(H,19,20)
InChIKeyINMZMIQHCAUIAV-UHFFFAOYSA-N
XLogP3.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 61293919) is 2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2cc(Br)ccc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is INMZMIQHCAUIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2/c1-8-12(6-14(19)20)9(2)18(17-8)7-10-5-11(15)3-4-13(10)16/h3-5H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 341.18 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 61293919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).