2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

C24H24N4O4S — CID 11532787

IUPAC2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCCc1nn(-c2ccccc2OC)c(Nc2ccc(OC)cc2C(=O)O)c1-c1nc(C)cs1
InChIInChI=1S/C24H24N4O4S/c1-5-17-21(23-25-14(2)13-33-23)22(28(27-17)19-8-6-7-9-20(19)32-4)26-18-11-10-15(31-3)12-16(18)24(29)30/h6-13,26H,5H2,1-4H3,(H,29,30)
InChIKeyKJHRPJGNMJETLX-UHFFFAOYSA-N
MW464.55 g/mol
LogP5.33
Rot. Bonds8

About 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid

2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (PubChem CID 11532787) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
PubChem CID11532787
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
SMILESCCc1nn(-c2ccccc2OC)c(Nc2ccc(OC)cc2C(=O)O)c1-c1nc(C)cs1
InChIInChI=1S/C24H24N4O4S/c1-5-17-21(23-25-14(2)13-33-23)22(28(27-17)19-8-6-7-9-20(19)32-4)26-18-11-10-15(31-3)12-16(18)24(29)30/h6-13,26H,5H2,1-4H3,(H,29,30)
InChIKeyKJHRPJGNMJETLX-UHFFFAOYSA-N
XLogP5.33
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid (CID 11532787) is 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is CCc1nn(-c2ccccc2OC)c(Nc2ccc(OC)cc2C(=O)O)c1-c1nc(C)cs1.
What is the InChIKey of 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
The InChIKey is KJHRPJGNMJETLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-5-17-21(23-25-14(2)13-33-23)22(28(27-17)19-8-6-7-9-20(19)32-4)26-18-11-10-15(31-3)12-16(18)24(29)30/h6-13,26H,5H2,1-4H3,(H,29,30).
What are the key properties of 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid?
2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid has a molecular weight of 464.55 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 11532787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).