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

C22H24F2N2O3 — CID 164616114

IUPAC4-[5-tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCCOc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C22H24F2N2O3/c1-5-29-20-16(23)10-14(11-17(20)24)18-12-19(22(2,3)4)25-26(18)15-8-6-13(7-9-15)21(27)28/h6-11,18H,5,12H2,1-4H3,(H,27,28)
InChIKeyWWZUPIWOXXRGLS-UHFFFAOYSA-N
MW402.44 g/mol
LogP5.42
Rot. Bonds5

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

4-[5-tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 164616114) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is 4-[5-tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID164616114
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Name4-[5-tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCCOc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C22H24F2N2O3/c1-5-29-20-16(23)10-14(11-17(20)24)18-12-19(22(2,3)4)25-26(18)15-8-6-13(7-9-15)21(27)28/h6-11,18H,5,12H2,1-4H3,(H,27,28)
InChIKeyWWZUPIWOXXRGLS-UHFFFAOYSA-N
XLogP5.42
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-(4-Methoxy-phenyl)-3-phenyl-4,5-dihydro-pyrazol-1-YL)-benzoic acid
CID 5181298
[4-[5-Tert-butyl-3-(3,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 164622052
4-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide
CID 2952426
4-[3-(3,4-Dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 4611621
4-[2-(4-Ethoxycarbonylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46915029
4-[5-(2-Hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164615381
4-[5-Tert-butyl-3-(3-fluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164615472
4-[5-Tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164616951
4-[5-Tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164619153
4-[3-(3-Fluoro-4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164619268
4-[3-(4-Methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164620461
[4-[5-Tert-butyl-3-(2,5-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 164620722

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (CID 164616114) is 4-[5-tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is CCOc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1F.
What is the InChIKey of 4-[5-tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is WWZUPIWOXXRGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c1-5-29-20-16(23)10-14(11-17(20)24)18-12-19(22(2,3)4)25-26(18)15-8-6-13(7-9-15)21(27)28/h6-11,18H,5,12H2,1-4H3,(H,27,28).
What are the key properties of 4-[5-tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
4-[5-tert-butyl-3-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid has a molecular weight of 402.44 g/mol, XLogP of 5.42, 5 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-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 164616114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).