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

C28H36N6 — CID 159825128

IUPAC5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCC(C)CCn1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1
InChIInChI=1S/C28H36N6/c1-22(2)14-18-33-21-25(20-29-33)26-8-5-9-28-30-27(31-34(26)28)19-24-12-10-23(11-13-24)7-6-17-32-15-3-4-16-32/h5,8-13,20-22H,3-4,6-7,14-19H2,1-2H3
InChIKeyOMJRUMRVNHOHOU-UHFFFAOYSA-N
MW456.64 g/mol
LogP5.26
Rot. Bonds10

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

5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 159825128) has the molecular formula C28H36N6 and a molecular weight of 456.64 g/mol. Its IUPAC name is 5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID159825128
Molecular FormulaC28H36N6
Molecular Weight456.64 g/mol
Exact Mass456.30
IUPAC Name5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCC(C)CCn1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1
InChIInChI=1S/C28H36N6/c1-22(2)14-18-33-21-25(20-29-33)26-8-5-9-28-30-27(31-34(26)28)19-24-12-10-23(11-13-24)7-6-17-32-15-3-4-16-32/h5,8-13,20-22H,3-4,6-7,14-19H2,1-2H3
InChIKeyOMJRUMRVNHOHOU-UHFFFAOYSA-N
XLogP5.26
TPSA51.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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
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
5-[1-(2-methylpropyl)pyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59589748
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-cyclohexylsulfonylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 158110481
5-(1-pentylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59589944
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-ethylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59590142
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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 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) is 5-[1-(3-methylbutyl)pyrazol-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-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is CC(C)CCn1cc(-c2cccc3nc(Cc4ccc(CCCN5CCCC5)cc4)nn23)cn1.
What is the InChIKey of 5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is OMJRUMRVNHOHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6/c1-22(2)14-18-33-21-25(20-29-33)26-8-5-9-28-30-27(31-34(26)28)19-24-12-10-23(11-13-24)7-6-17-32-15-3-4-16-32/h5,8-13,20-22H,3-4,6-7,14-19H2,1-2H3.
What are the key properties of 5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 456.64 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-methylbutyl)pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 159825128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).