[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone

C18H26N6O — CID 31043964

IUPAC[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
SMILESCC(C)CCc1n[nH]c2c1CN(C(=O)c1nnc3n1CCCC3)CC2
InChIInChI=1S/C18H26N6O/c1-12(2)6-7-14-13-11-23(10-8-15(13)20-19-14)18(25)17-22-21-16-5-3-4-9-24(16)17/h12H,3-11H2,1-2H3,(H,19,20)
InChIKeySTJUXWLDRRRYMT-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.12
Rot. Bonds4

About [3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone

[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone (PubChem CID 31043964) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is [3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
PubChem CID31043964
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
SMILESCC(C)CCc1n[nH]c2c1CN(C(=O)c1nnc3n1CCCC3)CC2
InChIInChI=1S/C18H26N6O/c1-12(2)6-7-14-13-11-23(10-8-15(13)20-19-14)18(25)17-22-21-16-5-3-4-9-24(16)17/h12H,3-11H2,1-2H3,(H,19,20)
InChIKeySTJUXWLDRRRYMT-UHFFFAOYSA-N
XLogP2.12
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The IUPAC name of [3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone (CID 31043964) is [3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone.
What is the SMILES notation for [3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The canonical SMILES for [3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone is CC(C)CCc1n[nH]c2c1CN(C(=O)c1nnc3n1CCCC3)CC2.
What is the InChIKey of [3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The InChIKey is STJUXWLDRRRYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-12(2)6-7-14-13-11-23(10-8-15(13)20-19-14)18(25)17-22-21-16-5-3-4-9-24(16)17/h12H,3-11H2,1-2H3,(H,19,20).
What are the key properties of [3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone has a molecular weight of 342.45 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone is sourced from PubChem (CID 31043964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).