2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid

C21H22FN3O2 — CID 58958582

IUPAC2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C21H22FN3O2/c1-13-7-5-6-8-17(13)25-19(12-18(24-25)21(2,3)4)23-16-11-14(22)9-10-15(16)20(26)27/h5-12,23H,1-4H3,(H,26,27)
InChIKeyCWDOKBUERKJMJZ-UHFFFAOYSA-N
MW367.42 g/mol
LogP5.06
Rot. Bonds4

About 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid

2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid (PubChem CID 58958582) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid
PubChem CID58958582
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C21H22FN3O2/c1-13-7-5-6-8-17(13)25-19(12-18(24-25)21(2,3)4)23-16-11-14(22)9-10-15(16)20(26)27/h5-12,23H,1-4H3,(H,26,27)
InChIKeyCWDOKBUERKJMJZ-UHFFFAOYSA-N
XLogP5.06
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 55.06
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-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid (CID 58958582) is 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid is Cc1ccccc1-n1nc(C(C)(C)C)cc1Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid?
The InChIKey is CWDOKBUERKJMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-13-7-5-6-8-17(13)25-19(12-18(24-25)21(2,3)4)23-16-11-14(22)9-10-15(16)20(26)27/h5-12,23H,1-4H3,(H,26,27).
What are the key properties of 2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid?
2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid has a molecular weight of 367.42 g/mol, XLogP of 5.06, 4 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-methylphenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 58958582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).