1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid

C25H19N3O3S2 — CID 23024802

IUPAC1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1
InChIInChI=1S/C25H19N3O3S2/c29-25(30)21-14-28(27-23(21)22-7-4-12-32-22)13-17-8-10-20(11-9-17)31-15-19-16-33-24(26-19)18-5-2-1-3-6-18/h1-12,14,16H,13,15H2,(H,29,30)
InChIKeyANRRTGOLNMDUKT-UHFFFAOYSA-N
MW473.58 g/mol
LogP6.06
Rot. Bonds8

About 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid

1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid (PubChem CID 23024802) has the molecular formula C25H19N3O3S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid
PubChem CID23024802
Molecular FormulaC25H19N3O3S2
Molecular Weight473.58 g/mol
Exact Mass473.09
IUPAC Name1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1
InChIInChI=1S/C25H19N3O3S2/c29-25(30)21-14-28(27-23(21)22-7-4-12-32-22)13-17-8-10-20(11-9-17)31-15-19-16-33-24(26-19)18-5-2-1-3-6-18/h1-12,14,16H,13,15H2,(H,29,30)
InChIKeyANRRTGOLNMDUKT-UHFFFAOYSA-N
XLogP6.06
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid (CID 23024802) is 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1.
What is the InChIKey of 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The InChIKey is ANRRTGOLNMDUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S2/c29-25(30)21-14-28(27-23(21)22-7-4-12-32-22)13-17-8-10-20(11-9-17)31-15-19-16-33-24(26-19)18-5-2-1-3-6-18/h1-12,14,16H,13,15H2,(H,29,30).
What are the key properties of 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid?
1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid has a molecular weight of 473.58 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 23024802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).