2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid

C25H20F2N2O2 — CID 71625096

IUPAC2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O2/c1-16-22(15-23(30)31)24(17-5-3-2-4-6-17)28-29(16)25(18-7-11-20(26)12-8-18)19-9-13-21(27)14-10-19/h2-14,25H,15H2,1H3,(H,30,31)
InChIKeyQVVXGKROCYKBKX-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.40
Rot. Bonds6

About 2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid

2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid (PubChem CID 71625096) has the molecular formula C25H20F2N2O2 and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
PubChem CID71625096
Molecular FormulaC25H20F2N2O2
Molecular Weight418.44 g/mol
Exact Mass418.15
IUPAC Name2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O2/c1-16-22(15-23(30)31)24(17-5-3-2-4-6-17)28-29(16)25(18-7-11-20(26)12-8-18)19-9-13-21(27)14-10-19/h2-14,25H,15H2,1H3,(H,30,31)
InChIKeyQVVXGKROCYKBKX-UHFFFAOYSA-N
XLogP5.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid (CID 71625096) is 2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccccc2)nn1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The InChIKey is QVVXGKROCYKBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O2/c1-16-22(15-23(30)31)24(17-5-3-2-4-6-17)28-29(16)25(18-7-11-20(26)12-8-18)19-9-13-21(27)14-10-19/h2-14,25H,15H2,1H3,(H,30,31).
What are the key properties of 2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid has a molecular weight of 418.44 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[bis(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 71625096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).