2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid

C22H16ClF3N4O4 — CID 59649842

IUPAC2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3nc(C(F)(F)F)co3)c(C)nn2-c2ccccc2Cl)c(C(=O)O)c1
InChIInChI=1S/C22H16ClF3N4O4/c1-11-18(20-28-17(10-34-20)22(24,25)26)19(30(29-11)16-6-4-3-5-14(16)23)27-15-8-7-12(33-2)9-13(15)21(31)32/h3-10,27H,1-2H3,(H,31,32)
InChIKeyZLZNLNZFMUAEKY-UHFFFAOYSA-N
MW492.84 g/mol
LogP5.96
Rot. Bonds6

About 2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid

2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 59649842) has the molecular formula C22H16ClF3N4O4 and a molecular weight of 492.84 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID59649842
Molecular FormulaC22H16ClF3N4O4
Molecular Weight492.84 g/mol
Exact Mass492.08
IUPAC Name2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3nc(C(F)(F)F)co3)c(C)nn2-c2ccccc2Cl)c(C(=O)O)c1
InChIInChI=1S/C22H16ClF3N4O4/c1-11-18(20-28-17(10-34-20)22(24,25)26)19(30(29-11)16-6-4-3-5-14(16)23)27-15-8-7-12(33-2)9-13(15)21(31)32/h3-10,27H,1-2H3,(H,31,32)
InChIKeyZLZNLNZFMUAEKY-UHFFFAOYSA-N
XLogP5.96
TPSA102.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.84
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_G(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 59649842) is 2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2c(-c3nc(C(F)(F)F)co3)c(C)nn2-c2ccccc2Cl)c(C(=O)O)c1.
What is the InChIKey of 2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is ZLZNLNZFMUAEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O4/c1-11-18(20-28-17(10-34-20)22(24,25)26)19(30(29-11)16-6-4-3-5-14(16)23)27-15-8-7-12(33-2)9-13(15)21(31)32/h3-10,27H,1-2H3,(H,31,32).
What are the key properties of 2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 492.84 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)-3-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 59649842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).