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

C25H26N4O4S — CID 11605378

IUPAC2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
SMILESCCc1nn(-c2ccccc2OC)c(Nc2ccc(C)cc2C(=O)O)c1-c1nc(OC)c(C)s1
InChIInChI=1S/C25H26N4O4S/c1-6-17-21(24-27-23(33-5)15(3)34-24)22(26-18-12-11-14(2)13-16(18)25(30)31)29(28-17)19-9-7-8-10-20(19)32-4/h7-13,26H,6H2,1-5H3,(H,30,31)
InChIKeyLGSPTOWHJAJECS-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.63
Rot. Bonds8

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

2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid (PubChem CID 11605378) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
PubChem CID11605378
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
SMILESCCc1nn(-c2ccccc2OC)c(Nc2ccc(C)cc2C(=O)O)c1-c1nc(OC)c(C)s1
InChIInChI=1S/C25H26N4O4S/c1-6-17-21(24-27-23(33-5)15(3)34-24)22(26-18-12-11-14(2)13-16(18)25(30)31)29(28-17)19-9-7-8-10-20(19)32-4/h7-13,26H,6H2,1-5H3,(H,30,31)
InChIKeyLGSPTOWHJAJECS-UHFFFAOYSA-N
XLogP5.63
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid (CID 11605378) is 2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid is CCc1nn(-c2ccccc2OC)c(Nc2ccc(C)cc2C(=O)O)c1-c1nc(OC)c(C)s1.
What is the InChIKey of 2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
The InChIKey is LGSPTOWHJAJECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-6-17-21(24-27-23(33-5)15(3)34-24)22(26-18-12-11-14(2)13-16(18)25(30)31)29(28-17)19-9-7-8-10-20(19)32-4/h7-13,26H,6H2,1-5H3,(H,30,31).
What are the key properties of 2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid?
2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid has a molecular weight of 478.57 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 11605378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).