2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

C22H25N3O3S — CID 10409368

IUPAC2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2cc(C(C)(C)C)nn2-c2ccccc2SC)c(C(=O)O)c1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)19-13-20(25(24-19)17-8-6-7-9-18(17)29-5)23-16-11-10-14(28-4)12-15(16)21(26)27/h6-13,23H,1-5H3,(H,26,27)
InChIKeyJVYBEYCMSGSXBT-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.34
Rot. Bonds6

About 2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 10409368) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID10409368
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(Nc2cc(C(C)(C)C)nn2-c2ccccc2SC)c(C(=O)O)c1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)19-13-20(25(24-19)17-8-6-7-9-18(17)29-5)23-16-11-10-14(28-4)12-15(16)21(26)27/h6-13,23H,1-5H3,(H,26,27)
InChIKeyJVYBEYCMSGSXBT-UHFFFAOYSA-N
XLogP5.34
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.34
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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Related Compounds

2-[[3-tert-butyl-1-(2,6-dimethylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 10069159
2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-5-methoxybenzamide
CID 91314115
2-[[3-tert-butyl-1-(2-ethylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69276574
5-methoxy-2-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69277760
2-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060061
5-methoxy-2-[[1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 69276897
2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylsulfanylbenzoic acid
CID 69277054
2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid
CID 71211723
5-methoxy-2-[[3-(4-methylphenyl)-1-pyridin-2-ylpyrazol-5-yl]amino]benzoic acid
CID 71211731
2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 154060064
2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-5-methylbenzoic acid
CID 69276840
2-[[3-tert-butyl-1-(2-methylphenyl)-4-thiophen-3-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 59649806

Frequently Asked Questions

What is the IUPAC name of 2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 10409368) is 2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is COc1ccc(Nc2cc(C(C)(C)C)nn2-c2ccccc2SC)c(C(=O)O)c1.
What is the InChIKey of 2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is JVYBEYCMSGSXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-22(2,3)19-13-20(25(24-19)17-8-6-7-9-18(17)29-5)23-16-11-10-14(28-4)12-15(16)21(26)27/h6-13,23H,1-5H3,(H,26,27).
What are the key properties of 2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[3-tert-butyl-1-(2-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 411.53 g/mol, XLogP of 5.34, 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-methylsulfanylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 10409368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).