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

C21H22F2N2O3 — CID 164619153

IUPAC4-[5-tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)c(F)c1F
InChIInChI=1S/C21H22F2N2O3/c1-21(2,3)17-11-15(14-9-10-16(28-4)19(23)18(14)22)25(24-17)13-7-5-12(6-8-13)20(26)27/h5-10,15H,11H2,1-4H3,(H,26,27)
InChIKeyQKWFWWODEMKPKF-UHFFFAOYSA-N
MW388.41 g/mol
LogP5.03
Rot. Bonds4

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

4-[5-tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (PubChem CID 164619153) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 4-[5-tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
PubChem CID164619153
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name4-[5-tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
SMILESCOc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)c(F)c1F
InChIInChI=1S/C21H22F2N2O3/c1-21(2,3)17-11-15(14-9-10-16(28-4)19(23)18(14)22)25(24-17)13-7-5-12(6-8-13)20(26)27/h5-10,15H,11H2,1-4H3,(H,26,27)
InChIKeyQKWFWWODEMKPKF-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-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid with MolForge

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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-[5-(4-Methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzaldehyde
CID 4609705
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
N-ethyl-4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzamide
CID 164609673
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-(4-ethoxy-3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164616114
4-[5-Tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164616951
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid (CID 164619153) is 4-[5-tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)c(F)c1F.
What is the InChIKey of 4-[5-tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
The InChIKey is QKWFWWODEMKPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-21(2,3)17-11-15(14-9-10-16(28-4)19(23)18(14)22)25(24-17)13-7-5-12(6-8-13)20(26)27/h5-10,15H,11H2,1-4H3,(H,26,27).
What are the key properties of 4-[5-tert-butyl-3-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid?
4-[5-tert-butyl-3-(2,3-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-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid is sourced from PubChem (CID 164619153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).