N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide

C23H32ClN5O2 — CID 20682037

IUPACN-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)NCCc1nc2c(Cl)c(C)[nH]n2n1
InChIInChI=1S/C23H32ClN5O2/c1-5-6-7-8-9-19(31-18-11-10-15(2)14-16(18)3)23(30)25-13-12-20-26-22-21(24)17(4)27-29(22)28-20/h10-11,14,19,27H,5-9,12-13H2,1-4H3,(H,25,30)
InChIKeyQMMIHGGTOVZHBN-UHFFFAOYSA-N
MW446.00 g/mol
LogP4.71
Rot. Bonds11

About N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide

N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide (PubChem CID 20682037) has the molecular formula C23H32ClN5O2 and a molecular weight of 446.00 g/mol. Its IUPAC name is N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide.

Molecular Properties

Compound NameN-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide
PubChem CID20682037
Molecular FormulaC23H32ClN5O2
Molecular Weight446.00 g/mol
Exact Mass445.22
IUPAC NameN-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)NCCc1nc2c(Cl)c(C)[nH]n2n1
InChIInChI=1S/C23H32ClN5O2/c1-5-6-7-8-9-19(31-18-11-10-15(2)14-16(18)3)23(30)25-13-12-20-26-22-21(24)17(4)27-29(22)28-20/h10-11,14,19,27H,5-9,12-13H2,1-4H3,(H,25,30)
InChIKeyQMMIHGGTOVZHBN-UHFFFAOYSA-N
XLogP4.71
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.00
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide?
The IUPAC name of N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide (CID 20682037) is N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide.
What is the SMILES notation for N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide?
The canonical SMILES for N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide is CCCCCCC(Oc1ccc(C)cc1C)C(=O)NCCc1nc2c(Cl)c(C)[nH]n2n1.
What is the InChIKey of N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide?
The InChIKey is QMMIHGGTOVZHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O2/c1-5-6-7-8-9-19(31-18-11-10-15(2)14-16(18)3)23(30)25-13-12-20-26-22-21(24)17(4)27-29(22)28-20/h10-11,14,19,27H,5-9,12-13H2,1-4H3,(H,25,30).
What are the key properties of N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide?
N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide has a molecular weight of 446.00 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)octanamide is sourced from PubChem (CID 20682037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).