5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

C29H36N6O2S — CID 158110481

IUPAC5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESO=S(=O)(C1CCCCC1)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1
InChIInChI=1S/C29H36N6O2S/c36-38(37,26-9-2-1-3-10-26)34-22-25(21-30-34)27-11-6-12-29-31-28(32-35(27)29)20-24-15-13-23(14-16-24)8-7-19-33-17-4-5-18-33/h6,11-16,21-22,26H,1-5,7-10,17-20H2
InChIKeyHMRDZYLYGRAVGQ-UHFFFAOYSA-N
MW532.71 g/mol
LogP4.72
Rot. Bonds9

About 5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 158110481) has the molecular formula C29H36N6O2S and a molecular weight of 532.71 g/mol. Its IUPAC name is 5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID158110481
Molecular FormulaC29H36N6O2S
Molecular Weight532.71 g/mol
Exact Mass532.26
IUPAC Name5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESO=S(=O)(C1CCCCC1)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1
InChIInChI=1S/C29H36N6O2S/c36-38(37,26-9-2-1-3-10-26)34-22-25(21-30-34)27-11-6-12-29-31-28(32-35(27)29)20-24-15-13-23(14-16-24)8-7-19-33-17-4-5-18-33/h6,11-16,21-22,26H,1-5,7-10,17-20H2
InChIKeyHMRDZYLYGRAVGQ-UHFFFAOYSA-N
XLogP4.72
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1-propylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 158110479
5-[1-[(3-methoxyphenyl)methylsulfonyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 159926023
5-(1-propylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 158444772
5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 159825128
5-[1-(2-ethylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 158444775
N-(2-hydroxyethyl)-2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetamide
CID 158338085
5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 161334048
3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol
CID 160702575
5-(1-butylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59589775
5-(1-pentylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59589806
2-methyl-5-[2-[4-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethylsulfanyl]-1,3,4-thiadiazole
CID 160747215
2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate
CID 158761981

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 158110481) is 5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is O=S(=O)(C1CCCCC1)n1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.
What is the InChIKey of 5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is HMRDZYLYGRAVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2S/c36-38(37,26-9-2-1-3-10-26)34-22-25(21-30-34)27-11-6-12-29-31-28(32-35(27)29)20-24-15-13-23(14-16-24)8-7-19-33-17-4-5-18-33/h6,11-16,21-22,26H,1-5,7-10,17-20H2.
What are the key properties of 5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 532.71 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 158110481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).