7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide

C41H55Cl2N9O3 — CID 54473746

IUPAC7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide
SMILESCCCCCCCCOc1ccc(C)cc1C(C)c1nc2c(Cl)c(C)[nH]n2n1.Cc1ccc(OC(C)C(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c(C)c1
InChIInChI=1S/C22H31ClN4O.C19H24ClN5O2/c1-5-6-7-8-9-10-13-28-19-12-11-15(2)14-18(19)16(3)21-24-22-20(23)17(4)25-27(22)26-21;1-10-6-7-15(11(2)8-10)27-14(5)19(26)21-9-12(3)17-22-18-16(20)13(4)23-25(18)24-17/h11-12,14,16,25H,5-10,13H2,1-4H3;6-8,12,14,23H,9H2,1-5H3,(H,21,26)
InChIKeyANHVUPYBYOHRCC-UHFFFAOYSA-N
MW792.86 g/mol
LogP9.54
Rot. Bonds16

About 7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide

7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide (PubChem CID 54473746) has the molecular formula C41H55Cl2N9O3 and a molecular weight of 792.86 g/mol. Its IUPAC name is 7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide.

Molecular Properties

Compound Name7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide
PubChem CID54473746
Molecular FormulaC41H55Cl2N9O3
Molecular Weight792.86 g/mol
Exact Mass791.38
IUPAC Name7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide
SMILESCCCCCCCCOc1ccc(C)cc1C(C)c1nc2c(Cl)c(C)[nH]n2n1.Cc1ccc(OC(C)C(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c(C)c1
InChIInChI=1S/C22H31ClN4O.C19H24ClN5O2/c1-5-6-7-8-9-10-13-28-19-12-11-15(2)14-18(19)16(3)21-24-22-20(23)17(4)25-27(22)26-21;1-10-6-7-15(11(2)8-10)27-14(5)19(26)21-9-12(3)17-22-18-16(20)13(4)23-25(18)24-17/h11-12,14,16,25H,5-10,13H2,1-4H3;6-8,12,14,23H,9H2,1-5H3,(H,21,26)
InChIKeyANHVUPYBYOHRCC-UHFFFAOYSA-N
XLogP9.54
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.86
LogP ≤ 59.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide?
The IUPAC name of 7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide (CID 54473746) is 7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide.
What is the SMILES notation for 7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide?
The canonical SMILES for 7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide is CCCCCCCCOc1ccc(C)cc1C(C)c1nc2c(Cl)c(C)[nH]n2n1.Cc1ccc(OC(C)C(=O)NCC(C)c2nc3c(Cl)c(C)[nH]n3n2)c(C)c1.
What is the InChIKey of 7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide?
The InChIKey is ANHVUPYBYOHRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O.C19H24ClN5O2/c1-5-6-7-8-9-10-13-28-19-12-11-15(2)14-18(19)16(3)21-24-22-20(23)17(4)25-27(22)26-21;1-10-6-7-15(11(2)8-10)27-14(5)19(26)21-9-12(3)17-22-18-16(20)13(4)23-25(18)24-17/h11-12,14,16,25H,5-10,13H2,1-4H3;6-8,12,14,23H,9H2,1-5H3,(H,21,26).
What are the key properties of 7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide?
7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide has a molecular weight of 792.86 g/mol, XLogP of 9.54, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-methyl-2-[1-(5-methyl-2-octoxyphenyl)ethyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide is sourced from PubChem (CID 54473746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).