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

C27H21N3O3S — CID 23024785

IUPAC3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1ccccc1
InChIInChI=1S/C27H21N3O3S/c31-27(32)24-16-30(29-25(24)20-7-3-1-4-8-20)15-19-11-13-23(14-12-19)33-17-22-18-34-26(28-22)21-9-5-2-6-10-21/h1-14,16,18H,15,17H2,(H,31,32)
InChIKeyMTNHDUVBZAODOV-UHFFFAOYSA-N
MW467.55 g/mol
LogP6.00
Rot. Bonds8

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

3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 23024785) has the molecular formula C27H21N3O3S and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID23024785
Molecular FormulaC27H21N3O3S
Molecular Weight467.55 g/mol
Exact Mass467.13
IUPAC Name3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1ccccc1
InChIInChI=1S/C27H21N3O3S/c31-27(32)24-16-30(29-25(24)20-7-3-1-4-8-20)15-19-11-13-23(14-12-19)33-17-22-18-34-26(28-22)21-9-5-2-6-10-21/h1-14,16,18H,15,17H2,(H,31,32)
InChIKeyMTNHDUVBZAODOV-UHFFFAOYSA-N
XLogP6.00
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylic acid (CID 23024785) is 3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1ccccc1.
What is the InChIKey of 3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is MTNHDUVBZAODOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S/c31-27(32)24-16-30(29-25(24)20-7-3-1-4-8-20)15-19-11-13-23(14-12-19)33-17-22-18-34-26(28-22)21-9-5-2-6-10-21/h1-14,16,18H,15,17H2,(H,31,32).
What are the key properties of 3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylic acid?
3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 467.55 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 23024785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).