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

C24H18F3N3O2 — CID 73348867

IUPAC2-[1-[bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccncc2F)nn1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H18F3N3O2/c1-14-20(12-22(31)32)23(19-10-11-28-13-21(19)27)29-30(14)24(15-2-6-17(25)7-3-15)16-4-8-18(26)9-5-16/h2-11,13,24H,12H2,1H3,(H,31,32)
InChIKeyBNGMYPVPFKICPD-UHFFFAOYSA-N
MW437.42 g/mol
LogP4.94
Rot. Bonds6

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

2-[1-[bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid (PubChem CID 73348867) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-[1-[bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid
PubChem CID73348867
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name2-[1-[bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccncc2F)nn1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H18F3N3O2/c1-14-20(12-22(31)32)23(19-10-11-28-13-21(19)27)29-30(14)24(15-2-6-17(25)7-3-15)16-4-8-18(26)9-5-16/h2-11,13,24H,12H2,1H3,(H,31,32)
InChIKeyBNGMYPVPFKICPD-UHFFFAOYSA-N
XLogP4.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid (CID 73348867) is 2-[1-[bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccncc2F)nn1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[1-[bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid?
The InChIKey is BNGMYPVPFKICPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c1-14-20(12-22(31)32)23(19-10-11-28-13-21(19)27)29-30(14)24(15-2-6-17(25)7-3-15)16-4-8-18(26)9-5-16/h2-11,13,24H,12H2,1H3,(H,31,32).
What are the key properties of 2-[1-[bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid?
2-[1-[bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid has a molecular weight of 437.42 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 73348867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).