2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid

C26H27N3O3S — CID 59649806

IUPAC2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccsc3)c(C(C)(C)C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C26H27N3O3S/c1-16-8-6-7-9-21(16)29-24(27-20-11-10-18(32-5)14-19(20)25(30)31)22(17-12-13-33-15-17)23(28-29)26(2,3)4/h6-15,27H,1-5H3,(H,30,31)
InChIKeyNKXLUICVWCPVAW-UHFFFAOYSA-N
MW461.59 g/mol
LogP6.66
Rot. Bonds6

About 2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid

2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 59649806) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID59649806
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2c(-c3ccsc3)c(C(C)(C)C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C26H27N3O3S/c1-16-8-6-7-9-21(16)29-24(27-20-11-10-18(32-5)14-19(20)25(30)31)22(17-12-13-33-15-17)23(28-29)26(2,3)4/h6-15,27H,1-5H3,(H,30,31)
InChIKeyNKXLUICVWCPVAW-UHFFFAOYSA-N
XLogP6.66
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 59649806) is 2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2c(-c3ccsc3)c(C(C)(C)C)nn2-c2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is NKXLUICVWCPVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-16-8-6-7-9-21(16)29-24(27-20-11-10-18(32-5)14-19(20)25(30)31)22(17-12-13-33-15-17)23(28-29)26(2,3)4/h6-15,27H,1-5H3,(H,30,31).
What are the key properties of 2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 461.59 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 59649806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).