4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol

C17H19N7O4 — CID 2164539

IUPAC4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol
SMILESCCOc1c(O)ccc(C=Nn2c(C)nnc2-n2nc(C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N7O4/c1-5-28-16-14(25)7-6-13(15(16)24(26)27)9-18-23-12(4)19-20-17(23)22-11(3)8-10(2)21-22/h6-9,25H,5H2,1-4H3
InChIKeyPJXZCFZEHXLDKC-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.28
Rot. Bonds6

About 4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol

4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol (PubChem CID 2164539) has the molecular formula C17H19N7O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol.

Molecular Properties

Compound Name4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol
PubChem CID2164539
Molecular FormulaC17H19N7O4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol
SMILESCCOc1c(O)ccc(C=Nn2c(C)nnc2-n2nc(C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N7O4/c1-5-28-16-14(25)7-6-13(15(16)24(26)27)9-18-23-12(4)19-20-17(23)22-11(3)8-10(2)21-22/h6-9,25H,5H2,1-4H3
InChIKeyPJXZCFZEHXLDKC-UHFFFAOYSA-N
XLogP2.28
TPSA133.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol?
The IUPAC name of 4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol (CID 2164539) is 4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol.
What is the SMILES notation for 4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol?
The canonical SMILES for 4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol is CCOc1c(O)ccc(C=Nn2c(C)nnc2-n2nc(C)cc2C)c1[N+](=O)[O-].
What is the InChIKey of 4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol?
The InChIKey is PJXZCFZEHXLDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O4/c1-5-28-16-14(25)7-6-13(15(16)24(26)27)9-18-23-12(4)19-20-17(23)22-11(3)8-10(2)21-22/h6-9,25H,5H2,1-4H3.
What are the key properties of 4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol?
4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol has a molecular weight of 385.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2-ethoxy-3-nitrophenol is sourced from PubChem (CID 2164539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).