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

C20H21FN2O2 — CID 66548633

IUPAC4-[5-tert-butyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2ccccc2F)C1
InChIInChI=1S/C20H21FN2O2/c1-20(2,3)18-12-17(15-6-4-5-7-16(15)21)23(22-18)14-10-8-13(9-11-14)19(24)25/h4-11,17H,12H2,1-3H3,(H,24,25)
InChIKeyGISUBSVFHZIIEU-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.88
Rot. Bonds3

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

4-[5-tert-butyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 66548633) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[5-tert-butyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-tert-butyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID66548633
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name4-[5-tert-butyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2ccccc2F)C1
InChIInChI=1S/C20H21FN2O2/c1-20(2,3)18-12-17(15-6-4-5-7-16(15)21)23(22-18)14-10-8-13(9-11-14)19(24)25/h4-11,17H,12H2,1-3H3,(H,24,25)
InChIKeyGISUBSVFHZIIEU-UHFFFAOYSA-N
XLogP4.88
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.88
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-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-tert-butyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (CID 66548633) is 4-[5-tert-butyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-tert-butyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-tert-butyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)C(c2ccccc2F)C1.
What is the InChIKey of 4-[5-tert-butyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is GISUBSVFHZIIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-20(2,3)18-12-17(15-6-4-5-7-16(15)21)23(22-18)14-10-8-13(9-11-14)19(24)25/h4-11,17H,12H2,1-3H3,(H,24,25).
What are the key properties of 4-[5-tert-butyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
4-[5-tert-butyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 340.40 g/mol, XLogP of 4.88, 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-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 66548633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).