2-[[3-tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid

C21H21F2N3O2 — CID 10091461

IUPAC2-[[3-tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid
SMILESCc1ccc(F)cc1-n1nc(C(C)(C)C)cc1Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C21H21F2N3O2/c1-12-8-9-13(22)10-16(12)26-18(11-17(25-26)21(2,3)4)24-15-7-5-6-14(23)19(15)20(27)28/h5-11,24H,1-4H3,(H,27,28)
InChIKeyOSOFUBGPFZFAOQ-UHFFFAOYSA-N
MW385.41 g/mol
LogP5.20
Rot. Bonds4

About 2-[[3-tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid

2-[[3-tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid (PubChem CID 10091461) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-[[3-tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[3-tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid
PubChem CID10091461
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name2-[[3-tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid
SMILESCc1ccc(F)cc1-n1nc(C(C)(C)C)cc1Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C21H21F2N3O2/c1-12-8-9-13(22)10-16(12)26-18(11-17(25-26)21(2,3)4)24-15-7-5-6-14(23)19(15)20(27)28/h5-11,24H,1-4H3,(H,27,28)
InChIKeyOSOFUBGPFZFAOQ-UHFFFAOYSA-N
XLogP5.20
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 55.20
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-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid?
The IUPAC name of 2-[[3-tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid (CID 10091461) is 2-[[3-tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[[3-tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[[3-tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid is Cc1ccc(F)cc1-n1nc(C(C)(C)C)cc1Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-[[3-tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid?
The InChIKey is OSOFUBGPFZFAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-12-8-9-13(22)10-16(12)26-18(11-17(25-26)21(2,3)4)24-15-7-5-6-14(23)19(15)20(27)28/h5-11,24H,1-4H3,(H,27,28).
What are the key properties of 2-[[3-tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid?
2-[[3-tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid has a molecular weight of 385.41 g/mol, XLogP of 5.20, 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-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid is sourced from PubChem (CID 10091461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).