4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid

C25H18FN3O3S — CID 66857113

IUPAC4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nn2ccc(OCc3ccccc3)cc2c1-c1nc(-c2ccccc2F)c(C(=O)O)s1
InChIInChI=1S/C25H18FN3O3S/c1-15-21(24-27-22(23(33-24)25(30)31)18-9-5-6-10-19(18)26)20-13-17(11-12-29(20)28-15)32-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,30,31)
InChIKeyGMVIFALNVSWGHC-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.85
Rot. Bonds6

About 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid

4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 66857113) has the molecular formula C25H18FN3O3S and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID66857113
Molecular FormulaC25H18FN3O3S
Molecular Weight459.50 g/mol
Exact Mass459.11
IUPAC Name4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nn2ccc(OCc3ccccc3)cc2c1-c1nc(-c2ccccc2F)c(C(=O)O)s1
InChIInChI=1S/C25H18FN3O3S/c1-15-21(24-27-22(23(33-24)25(30)31)18-9-5-6-10-19(18)26)20-13-17(11-12-29(20)28-15)32-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,30,31)
InChIKeyGMVIFALNVSWGHC-UHFFFAOYSA-N
XLogP5.85
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid (CID 66857113) is 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid is Cc1nn2ccc(OCc3ccccc3)cc2c1-c1nc(-c2ccccc2F)c(C(=O)O)s1.
What is the InChIKey of 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is GMVIFALNVSWGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3S/c1-15-21(24-27-22(23(33-24)25(30)31)18-9-5-6-10-19(18)26)20-13-17(11-12-29(20)28-15)32-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,30,31).
What are the key properties of 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid?
4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 459.50 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 66857113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).