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

C20H26ClN5O2 — CID 54390352

IUPACN-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c(C)c1
InChIInChI=1S/C20H26ClN5O2/c1-12-7-8-16(13(2)10-12)28-9-5-6-17(27)22-11-14(3)19-23-20-18(21)15(4)24-26(20)25-19/h7-8,10,14,24H,5-6,9,11H2,1-4H3,(H,22,27)
InChIKeyUFOBNKAQAAYXQY-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.71
Rot. Bonds8

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

N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide (PubChem CID 54390352) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide
PubChem CID54390352
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC NameN-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c(C)c1
InChIInChI=1S/C20H26ClN5O2/c1-12-7-8-16(13(2)10-12)28-9-5-6-17(27)22-11-14(3)19-23-20-18(21)15(4)24-26(20)25-19/h7-8,10,14,24H,5-6,9,11H2,1-4H3,(H,22,27)
InChIKeyUFOBNKAQAAYXQY-UHFFFAOYSA-N
XLogP3.71
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.71
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)propyl]-4-(2,4-dimethylphenoxy)butanamide?
The IUPAC name of N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide (CID 54390352) is N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide.
What is the SMILES notation for N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide?
The canonical SMILES for N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide is Cc1ccc(OCCCC(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c(C)c1.
What is the InChIKey of N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide?
The InChIKey is UFOBNKAQAAYXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-12-7-8-16(13(2)10-12)28-9-5-6-17(27)22-11-14(3)19-23-20-18(21)15(4)24-26(20)25-19/h7-8,10,14,24H,5-6,9,11H2,1-4H3,(H,22,27).
What are the key properties of N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide?
N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-4-(2,4-dimethylphenoxy)butanamide has a molecular weight of 403.91 g/mol, XLogP of 3.71, 8 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)propyl]-4-(2,4-dimethylphenoxy)butanamide is sourced from PubChem (CID 54390352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).