4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid

C20H20F2N2O2 — CID 164619716

IUPAC4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C20H20F2N2O2/c1-20(2,3)18-11-17(13-8-14(21)10-15(22)9-13)24(23-18)16-6-4-12(5-7-16)19(25)26/h4-10,17H,11H2,1-3H3,(H,25,26)
InChIKeyYPEGYSRZHFXAJD-UHFFFAOYSA-N
MW358.39 g/mol
LogP5.02
Rot. Bonds3

About 4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid

4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 164619716) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID164619716
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C20H20F2N2O2/c1-20(2,3)18-11-17(13-8-14(21)10-15(22)9-13)24(23-18)16-6-4-12(5-7-16)19(25)26/h4-10,17H,11H2,1-3H3,(H,25,26)
InChIKeyYPEGYSRZHFXAJD-UHFFFAOYSA-N
XLogP5.02
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (CID 164619716) is 4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is YPEGYSRZHFXAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c1-20(2,3)18-11-17(13-8-14(21)10-15(22)9-13)24(23-18)16-6-4-12(5-7-16)19(25)26/h4-10,17H,11H2,1-3H3,(H,25,26).
What are the key properties of 4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 358.39 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 164619716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).