3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid

C24H22N2O2S — CID 160774667

IUPAC3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid
SMILESCSCc1cc(Cc2c(-c3ccccc3)nn3cc(C)ccc23)cc(C(=O)O)c1
InChIInChI=1S/C24H22N2O2S/c1-16-8-9-22-21(23(25-26(22)14-16)19-6-4-3-5-7-19)13-17-10-18(15-29-2)12-20(11-17)24(27)28/h3-12,14H,13,15H2,1-2H3,(H,27,28)
InChIKeyYMVLNSOVXXEZFP-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.46
Rot. Bonds6

About 3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid

3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid (PubChem CID 160774667) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid
PubChem CID160774667
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid
SMILESCSCc1cc(Cc2c(-c3ccccc3)nn3cc(C)ccc23)cc(C(=O)O)c1
InChIInChI=1S/C24H22N2O2S/c1-16-8-9-22-21(23(25-26(22)14-16)19-6-4-3-5-7-19)13-17-10-18(15-29-2)12-20(11-17)24(27)28/h3-12,14H,13,15H2,1-2H3,(H,27,28)
InChIKeyYMVLNSOVXXEZFP-UHFFFAOYSA-N
XLogP5.46
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid with MolForge

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Related Compounds

methyl 3-(hydroxymethyl)-5-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]benzoate
CID 158770822
methyl 4-methyl-6-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylate
CID 147046443
6-[[2-(2-fluorophenyl)-6-methylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 158313941
6-[[6-(2-methylsulfonylethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 86704894
6-[[6-methyl-2-(1-methylcyclopropyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 159391759
methyl 6-[(6-amino-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylate
CID 86704899
methyl 6-[[2-(2-fluorophenyl)-6-methylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate
CID 159676255
6-methyl-3-(methylsulfanylmethyl)imidazo[1,5-a]pyridine-1-carboxylic acid
CID 117255410
methyl 6-[[6-(2-methylsulfonylethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate
CID 86704895
5-(methylsulfanylmethyl)pyridine-3-carboxylic acid
CID 117212726
(6-methylpyrazolo[1,5-a]pyridin-3-yl)-phenylmethanone
CID 14042962
ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid
CID 143911698

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid (CID 160774667) is 3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid is CSCc1cc(Cc2c(-c3ccccc3)nn3cc(C)ccc23)cc(C(=O)O)c1.
What is the InChIKey of 3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid?
The InChIKey is YMVLNSOVXXEZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-16-8-9-22-21(23(25-26(22)14-16)19-6-4-3-5-7-19)13-17-10-18(15-29-2)12-20(11-17)24(27)28/h3-12,14H,13,15H2,1-2H3,(H,27,28).
What are the key properties of 3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid?
3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid has a molecular weight of 402.52 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]-5-(methylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 160774667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).