2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid

C22H25N3O2 — CID 69276574

IUPAC2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCCc1ccccc1-n1nc(C(C)(C)C)cc1Nc1ccccc1C(=O)O
InChIInChI=1S/C22H25N3O2/c1-5-15-10-6-9-13-18(15)25-20(14-19(24-25)22(2,3)4)23-17-12-8-7-11-16(17)21(26)27/h6-14,23H,5H2,1-4H3,(H,26,27)
InChIKeyWEBPLISIMPAUFP-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.17
Rot. Bonds5

About 2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid

2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 69276574) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid
PubChem CID69276574
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCCc1ccccc1-n1nc(C(C)(C)C)cc1Nc1ccccc1C(=O)O
InChIInChI=1S/C22H25N3O2/c1-5-15-10-6-9-13-18(15)25-20(14-19(24-25)22(2,3)4)23-17-12-8-7-11-16(17)21(26)27/h6-14,23H,5H2,1-4H3,(H,26,27)
InChIKeyWEBPLISIMPAUFP-UHFFFAOYSA-N
XLogP5.17
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid (CID 69276574) is 2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid is CCc1ccccc1-n1nc(C(C)(C)C)cc1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is WEBPLISIMPAUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-5-15-10-6-9-13-18(15)25-20(14-19(24-25)22(2,3)4)23-17-12-8-7-11-16(17)21(26)27/h6-14,23H,5H2,1-4H3,(H,26,27).
What are the key properties of 2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid?
2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 363.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 69276574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).