2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid

C29H29FN2O3 — CID 110077414

IUPAC2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid
SMILESCC(C)(C)c1ccc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(CCc3ccccc3)n2)c1
InChIInChI=1S/C29H29FN2O3/c1-29(2,3)22-11-14-27(35-19-28(33)34)24(17-22)25-18-26(21-9-12-23(30)13-10-21)32(31-25)16-15-20-7-5-4-6-8-20/h4-14,17-18H,15-16,19H2,1-3H3,(H,33,34)
InChIKeyGVBWHAPBIYOMKF-UHFFFAOYSA-N
MW472.56 g/mol
LogP6.36
Rot. Bonds8

About 2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid

2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid (PubChem CID 110077414) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid
PubChem CID110077414
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Name2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid
SMILESCC(C)(C)c1ccc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(CCc3ccccc3)n2)c1
InChIInChI=1S/C29H29FN2O3/c1-29(2,3)22-11-14-27(35-19-28(33)34)24(17-22)25-18-26(21-9-12-23(30)13-10-21)32(31-25)16-15-20-7-5-4-6-8-20/h4-14,17-18H,15-16,19H2,1-3H3,(H,33,34)
InChIKeyGVBWHAPBIYOMKF-UHFFFAOYSA-N
XLogP6.36
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid (CID 110077414) is 2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid is CC(C)(C)c1ccc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(CCc3ccccc3)n2)c1.
What is the InChIKey of 2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid?
The InChIKey is GVBWHAPBIYOMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-29(2,3)22-11-14-27(35-19-28(33)34)24(17-22)25-18-26(21-9-12-23(30)13-10-21)32(31-25)16-15-20-7-5-4-6-8-20/h4-14,17-18H,15-16,19H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid?
2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid has a molecular weight of 472.56 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 110077414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).