5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

C29H30N6O3S — CID 59589934

IUPAC5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cccc(S(=O)(=O)n2cc(-c3cccc4nc(Cc5ccc(OCCN6CCCC6)cc5)nn34)cn2)c1
InChIInChI=1S/C29H30N6O3S/c1-22-6-4-7-26(18-22)39(36,37)34-21-24(20-30-34)27-8-5-9-29-31-28(32-35(27)29)19-23-10-12-25(13-11-23)38-17-16-33-14-2-3-15-33/h4-13,18,20-21H,2-3,14-17,19H2,1H3
InChIKeyPRVGDYHZYGFYEM-UHFFFAOYSA-N
MW542.67 g/mol
LogP4.20
Rot. Bonds9

About 5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 59589934) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is 5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID59589934
Molecular FormulaC29H30N6O3S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC Name5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cccc(S(=O)(=O)n2cc(-c3cccc4nc(Cc5ccc(OCCN6CCCC6)cc5)nn34)cn2)c1
InChIInChI=1S/C29H30N6O3S/c1-22-6-4-7-26(18-22)39(36,37)34-21-24(20-30-34)27-8-5-9-29-31-28(32-35(27)29)19-23-10-12-25(13-11-23)38-17-16-33-14-2-3-15-33/h4-13,18,20-21H,2-3,14-17,19H2,1H3
InChIKeyPRVGDYHZYGFYEM-UHFFFAOYSA-N
XLogP4.20
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 59589934) is 5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is Cc1cccc(S(=O)(=O)n2cc(-c3cccc4nc(Cc5ccc(OCCN6CCCC6)cc5)nn34)cn2)c1.
What is the InChIKey of 5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is PRVGDYHZYGFYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-22-6-4-7-26(18-22)39(36,37)34-21-24(20-30-34)27-8-5-9-29-31-28(32-35(27)29)19-23-10-12-25(13-11-23)38-17-16-33-14-2-3-15-33/h4-13,18,20-21H,2-3,14-17,19H2,1H3.
What are the key properties of 5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 542.67 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-methylphenyl)sulfonylpyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 59589934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).