3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide

C23H23Cl2N5O2 — CID 20749670

IUPAC3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
SMILESCc1ccc(OCCCCNC(=O)c2cc3nnc(-c4cc(Cl)cc(Cl)c4)n3[nH]2)c(C)c1
InChIInChI=1S/C23H23Cl2N5O2/c1-14-5-6-20(15(2)9-14)32-8-4-3-7-26-23(31)19-13-21-27-28-22(30(21)29-19)16-10-17(24)12-18(25)11-16/h5-6,9-13,29H,3-4,7-8H2,1-2H3,(H,26,31)
InChIKeySTMQLTWSOIGIMH-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.24
Rot. Bonds8

About 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide

3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide (PubChem CID 20749670) has the molecular formula C23H23Cl2N5O2 and a molecular weight of 472.38 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
PubChem CID20749670
Molecular FormulaC23H23Cl2N5O2
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
SMILESCc1ccc(OCCCCNC(=O)c2cc3nnc(-c4cc(Cl)cc(Cl)c4)n3[nH]2)c(C)c1
InChIInChI=1S/C23H23Cl2N5O2/c1-14-5-6-20(15(2)9-14)32-8-4-3-7-26-23(31)19-13-21-27-28-22(30(21)29-19)16-10-17(24)12-18(25)11-16/h5-6,9-13,29H,3-4,7-8H2,1-2H3,(H,26,31)
InChIKeySTMQLTWSOIGIMH-UHFFFAOYSA-N
XLogP5.24
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.24
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 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The IUPAC name of 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide (CID 20749670) is 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The canonical SMILES for 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide is Cc1ccc(OCCCCNC(=O)c2cc3nnc(-c4cc(Cl)cc(Cl)c4)n3[nH]2)c(C)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The InChIKey is STMQLTWSOIGIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2/c1-14-5-6-20(15(2)9-14)32-8-4-3-7-26-23(31)19-13-21-27-28-22(30(21)29-19)16-10-17(24)12-18(25)11-16/h5-6,9-13,29H,3-4,7-8H2,1-2H3,(H,26,31).
What are the key properties of 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide has a molecular weight of 472.38 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-N-[4-(2,4-dimethylphenoxy)butyl]-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide is sourced from PubChem (CID 20749670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).