5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid

C19H15ClF3N3O2 — CID 68588921

IUPAC5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1nc(C(F)(F)F)cc1Nc1c(C)cc(Cl)cc1C(=O)O
InChIInChI=1S/C19H15ClF3N3O2/c1-10-5-3-4-6-14(10)26-16(9-15(25-26)19(21,22)23)24-17-11(2)7-12(20)8-13(17)18(27)28/h3-9,24H,1-2H3,(H,27,28)
InChIKeyZPODGILDJFCMRU-UHFFFAOYSA-N
MW409.80 g/mol
LogP5.60
Rot. Bonds4

About 5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid

5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 68588921) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is 5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
PubChem CID68588921
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1nc(C(F)(F)F)cc1Nc1c(C)cc(Cl)cc1C(=O)O
InChIInChI=1S/C19H15ClF3N3O2/c1-10-5-3-4-6-14(10)26-16(9-15(25-26)19(21,22)23)24-17-11(2)7-12(20)8-13(17)18(27)28/h3-9,24H,1-2H3,(H,27,28)
InChIKeyZPODGILDJFCMRU-UHFFFAOYSA-N
XLogP5.60
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.80
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid (CID 68588921) is 5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid is Cc1ccccc1-n1nc(C(F)(F)F)cc1Nc1c(C)cc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is ZPODGILDJFCMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c1-10-5-3-4-6-14(10)26-16(9-15(25-26)19(21,22)23)24-17-11(2)7-12(20)8-13(17)18(27)28/h3-9,24H,1-2H3,(H,27,28).
What are the key properties of 5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?
5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 409.80 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 68588921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).