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

C21H22F2N2O3 — CID 164625025

IUPAC4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C21H22F2N2O3/c1-21(2,3)18-11-17(13-9-15(22)19(28-4)16(23)10-13)25(24-18)14-7-5-12(6-8-14)20(26)27/h5-10,17H,11H2,1-4H3,(H,26,27)
InChIKeyLFRKVYPVDDJRBC-UHFFFAOYSA-N
MW388.41 g/mol
LogP5.03
Rot. Bonds4

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

4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 164625025) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID164625025
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C21H22F2N2O3/c1-21(2,3)18-11-17(13-9-15(22)19(28-4)16(23)10-13)25(24-18)14-7-5-12(6-8-14)20(26)27/h5-10,17H,11H2,1-4H3,(H,26,27)
InChIKeyLFRKVYPVDDJRBC-UHFFFAOYSA-N
XLogP5.03
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (CID 164625025) is 4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is COc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1F.
What is the InChIKey of 4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is LFRKVYPVDDJRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-21(2,3)18-11-17(13-9-15(22)19(28-4)16(23)10-13)25(24-18)14-7-5-12(6-8-14)20(26)27/h5-10,17H,11H2,1-4H3,(H,26,27).
What are the key properties of 4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 388.41 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 164625025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).