N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate

C53H76Cl2N10O5 — CID 54368998

IUPACN-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1.CCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1
InChIInChI=1S/C29H42ClN5O3.C24H34ClN5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-38-26(37)20-19-25(36)31-24-17-15-23(16-18-24)28-32-29-27(30)22(2)33-35(29)34-28;1-6-7-8-9-10-20(32-19-12-11-15(2)13-16(19)3)24(31)26-14-17(4)22-27-23-21(25)18(5)28-30(23)29-22/h15-18,33H,3-14,19-21H2,1-2H3,(H,31,36);11-13,17,20,28H,6-10,14H2,1-5H3,(H,26,31)
InChIKeyXEEWFWSDHQMTLX-UHFFFAOYSA-N
MW1004.16 g/mol
LogP12.92
Rot. Bonds29

About N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate

N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate (PubChem CID 54368998) has the molecular formula C53H76Cl2N10O5 and a molecular weight of 1004.16 g/mol. Its IUPAC name is N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate.

Molecular Properties

Compound NameN-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate
PubChem CID54368998
Molecular FormulaC53H76Cl2N10O5
Molecular Weight1004.16 g/mol
Exact Mass1002.54
IUPAC NameN-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1.CCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1
InChIInChI=1S/C29H42ClN5O3.C24H34ClN5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-38-26(37)20-19-25(36)31-24-17-15-23(16-18-24)28-32-29-27(30)22(2)33-35(29)34-28;1-6-7-8-9-10-20(32-19-12-11-15(2)13-16(19)3)24(31)26-14-17(4)22-27-23-21(25)18(5)28-30(23)29-22/h15-18,33H,3-14,19-21H2,1-2H3,(H,31,36);11-13,17,20,28H,6-10,14H2,1-5H3,(H,26,31)
InChIKeyXEEWFWSDHQMTLX-UHFFFAOYSA-N
XLogP12.92
TPSA185.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.16
LogP ≤ 512.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate with MolForge

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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]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate?
The IUPAC name of N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate (CID 54368998) is N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate.
What is the SMILES notation for N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate?
The canonical SMILES for N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate is CCCCCCC(Oc1ccc(C)cc1C)C(=O)NCC(C)c1nc2c(Cl)c(C)[nH]n2n1.CCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1.
What is the InChIKey of N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate?
The InChIKey is XEEWFWSDHQMTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42ClN5O3.C24H34ClN5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-38-26(37)20-19-25(36)31-24-17-15-23(16-18-24)28-32-29-27(30)22(2)33-35(29)34-28;1-6-7-8-9-10-20(32-19-12-11-15(2)13-16(19)3)24(31)26-14-17(4)22-27-23-21(25)18(5)28-30(23)29-22/h15-18,33H,3-14,19-21H2,1-2H3,(H,31,36);11-13,17,20,28H,6-10,14H2,1-5H3,(H,26,31).
What are the key properties of N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate?
N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate has a molecular weight of 1004.16 g/mol, XLogP of 12.92, 29 rotatable bonds, 4 hydrogen bond donors, and 11 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]-2-(2,4-dimethylphenoxy)octanamide;tetradecyl 4-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-oxobutanoate is sourced from PubChem (CID 54368998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).