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

C24H34ClN5O3 — CID 15250607

IUPAC7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C24H34ClN5O3/c1-3-4-5-6-7-8-9-10-11-12-13-21(33-20-16-14-19(15-17-20)30(31)32)23-26-27-24-22(25)18(2)28-29(23)24/h14-17,21,28H,3-13H2,1-2H3
InChIKeyYQHOUQJBMUBHHL-UHFFFAOYSA-N
MW476.02 g/mol
LogP7.36
Rot. Bonds15

About 7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 15250607) has the molecular formula C24H34ClN5O3 and a molecular weight of 476.02 g/mol. Its IUPAC name is 7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID15250607
Molecular FormulaC24H34ClN5O3
Molecular Weight476.02 g/mol
Exact Mass475.24
IUPAC Name7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C24H34ClN5O3/c1-3-4-5-6-7-8-9-10-11-12-13-21(33-20-16-14-19(15-17-20)30(31)32)23-26-27-24-22(25)18(2)28-29(23)24/h14-17,21,28H,3-13H2,1-2H3
InChIKeyYQHOUQJBMUBHHL-UHFFFAOYSA-N
XLogP7.36
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 57.36
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 7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 15250607) is 7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is CCCCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)c1nnc2c(Cl)c(C)[nH]n12.
What is the InChIKey of 7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is YQHOUQJBMUBHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN5O3/c1-3-4-5-6-7-8-9-10-11-12-13-21(33-20-16-14-19(15-17-20)30(31)32)23-26-27-24-22(25)18(2)28-29(23)24/h14-17,21,28H,3-13H2,1-2H3.
What are the key properties of 7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 476.02 g/mol, XLogP of 7.36, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 15250607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).