7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide

C25H38ClN5O2 — CID 90732244

IUPAC7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)NC.Cc1[nH]n2nc(C(C)C)nc2c1Cl
InChIInChI=1S/C17H27NO2.C8H11ClN4/c1-5-6-7-8-9-16(17(19)18-4)20-15-11-10-13(2)12-14(15)3;1-4(2)7-10-8-6(9)5(3)11-13(8)12-7/h10-12,16H,5-9H2,1-4H3,(H,18,19);4,11H,1-3H3
InChIKeyITYHDCTVGYTFLU-UHFFFAOYSA-N
MW476.07 g/mol
LogP5.91
Rot. Bonds9

About 7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide

7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide (PubChem CID 90732244) has the molecular formula C25H38ClN5O2 and a molecular weight of 476.07 g/mol. Its IUPAC name is 7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide.

Molecular Properties

Compound Name7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide
PubChem CID90732244
Molecular FormulaC25H38ClN5O2
Molecular Weight476.07 g/mol
Exact Mass475.27
IUPAC Name7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)NC.Cc1[nH]n2nc(C(C)C)nc2c1Cl
InChIInChI=1S/C17H27NO2.C8H11ClN4/c1-5-6-7-8-9-16(17(19)18-4)20-15-11-10-13(2)12-14(15)3;1-4(2)7-10-8-6(9)5(3)11-13(8)12-7/h10-12,16H,5-9H2,1-4H3,(H,18,19);4,11H,1-3H3
InChIKeyITYHDCTVGYTFLU-UHFFFAOYSA-N
XLogP5.91
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.07
LogP ≤ 55.91
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 7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide?
The IUPAC name of 7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide (CID 90732244) is 7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide.
What is the SMILES notation for 7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide?
The canonical SMILES for 7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide is CCCCCCC(Oc1ccc(C)cc1C)C(=O)NC.Cc1[nH]n2nc(C(C)C)nc2c1Cl.
What is the InChIKey of 7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide?
The InChIKey is ITYHDCTVGYTFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.C8H11ClN4/c1-5-6-7-8-9-16(17(19)18-4)20-15-11-10-13(2)12-14(15)3;1-4(2)7-10-8-6(9)5(3)11-13(8)12-7/h10-12,16H,5-9H2,1-4H3,(H,18,19);4,11H,1-3H3.
What are the key properties of 7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide?
7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide has a molecular weight of 476.07 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide is sourced from PubChem (CID 90732244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).