6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

C24H35N5O3 — CID 15002717

IUPAC6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)c1nnc2cc(C)[nH]n12
InChIInChI=1S/C24H35N5O3/c1-3-4-5-6-7-8-9-10-11-12-13-22(24-26-25-23-18-19(2)27-28(23)24)32-21-16-14-20(15-17-21)29(30)31/h14-18,22,27H,3-13H2,1-2H3
InChIKeyUWHNDAPZWVVLON-UHFFFAOYSA-N
MW441.58 g/mol
LogP6.71
Rot. Bonds15

About 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 15002717) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID15002717
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Name6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)c1nnc2cc(C)[nH]n12
InChIInChI=1S/C24H35N5O3/c1-3-4-5-6-7-8-9-10-11-12-13-22(24-26-25-23-18-19(2)27-28(23)24)32-21-16-14-20(15-17-21)29(30)31/h14-18,22,27H,3-13H2,1-2H3
InChIKeyUWHNDAPZWVVLON-UHFFFAOYSA-N
XLogP6.71
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 15002717) is 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is CCCCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)c1nnc2cc(C)[nH]n12.
What is the InChIKey of 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is UWHNDAPZWVVLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-3-4-5-6-7-8-9-10-11-12-13-22(24-26-25-23-18-19(2)27-28(23)24)32-21-16-14-20(15-17-21)29(30)31/h14-18,22,27H,3-13H2,1-2H3.
What are the key properties of 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 441.58 g/mol, XLogP of 6.71, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 15002717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).