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

C20H19ClFN3O2 — CID 69278379

IUPAC2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid
SMILESCC(C)(C)c1cc(Nc2cc(F)ccc2C(=O)O)n(-c2ccccc2Cl)n1
InChIInChI=1S/C20H19ClFN3O2/c1-20(2,3)17-11-18(25(24-17)16-7-5-4-6-14(16)21)23-15-10-12(22)8-9-13(15)19(26)27/h4-11,23H,1-3H3,(H,26,27)
InChIKeyPDSSSMQFVGQQJI-UHFFFAOYSA-N
MW387.84 g/mol
LogP5.40
Rot. Bonds4

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

2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid (PubChem CID 69278379) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid
PubChem CID69278379
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid
SMILESCC(C)(C)c1cc(Nc2cc(F)ccc2C(=O)O)n(-c2ccccc2Cl)n1
InChIInChI=1S/C20H19ClFN3O2/c1-20(2,3)17-11-18(25(24-17)16-7-5-4-6-14(16)21)23-15-10-12(22)8-9-13(15)19(26)27/h4-11,23H,1-3H3,(H,26,27)
InChIKeyPDSSSMQFVGQQJI-UHFFFAOYSA-N
XLogP5.40
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.84
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-((1-(3-Chlorophenyl)-3-methyl-1H-pyrazol-5-yl)amino)benzoic acid
CID 2727740
N-(1,3-Dimethyl-5-pyrazolyl)anthranilic acid
CID 615796
2-{[3-methyl-1-(4-nitrophenyl)-1H-pyrazol-5-yl]amino}benzoic acid
CID 2727742
2-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 700538
2-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381421
2-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]benzoic acid
CID 2727736
2-[2,6-Dichloro-4-(3,5-dimethylpyrazol-1-yl)anilino]benzoic acid
CID 152798747
2-[[2-(2,6-Dichlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid
CID 2727741
Methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate
CID 163663116
N-[3-Tert-butyl-1-(2-chlorophenyl)-1H-pyrazol-5-YL]-3,4-difluorobenzamide
CID 24720485
2-[[3-(1,1,2,2,3,3,3-Heptafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
CID 101342302
2-[[3-(3-Chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
CID 101342304

Frequently Asked Questions

What is the IUPAC name of 2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid (CID 69278379) is 2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid is CC(C)(C)c1cc(Nc2cc(F)ccc2C(=O)O)n(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid?
The InChIKey is PDSSSMQFVGQQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-20(2,3)17-11-18(25(24-17)16-7-5-4-6-14(16)21)23-15-10-12(22)8-9-13(15)19(26)27/h4-11,23H,1-3H3,(H,26,27).
What are the key properties of 2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid?
2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid has a molecular weight of 387.84 g/mol, XLogP of 5.40, 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-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 69278379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).