1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene

C34H45N5O — CID 157203918

IUPAC1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene
SMILESCc1ccc(=O)n(C)c1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1cnn(C)c1
InChIInChI=1S/C8H10.C7H9NO.2C7H9N.C5H8N2/c1-7-3-5-8(2)6-4-7;1-6-3-4-7(9)8(2)5-6;2*1-6-3-4-7(2)8-5-6;1-5-3-6-7(2)4-5/h3-6H,1-2H3;3-5H,1-2H3;2*3-5H,1-2H3;3-4H,1-2H3
InChIKeyARCVULXORVTFKZ-UHFFFAOYSA-N
MW539.77 g/mol
LogP7.12
Rot. Bonds

About 1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene

1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene (PubChem CID 157203918) has the molecular formula C34H45N5O and a molecular weight of 539.77 g/mol. Its IUPAC name is 1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene.

Molecular Properties

Compound Name1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene
PubChem CID157203918
Molecular FormulaC34H45N5O
Molecular Weight539.77 g/mol
Exact Mass539.36
IUPAC Name1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene
SMILESCc1ccc(=O)n(C)c1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1cnn(C)c1
InChIInChI=1S/C8H10.C7H9NO.2C7H9N.C5H8N2/c1-7-3-5-8(2)6-4-7;1-6-3-4-7(9)8(2)5-6;2*1-6-3-4-7(2)8-5-6;1-5-3-6-7(2)4-5/h3-6H,1-2H3;3-5H,1-2H3;2*3-5H,1-2H3;3-4H,1-2H3
InChIKeyARCVULXORVTFKZ-UHFFFAOYSA-N
XLogP7.12
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.77
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene?
The IUPAC name of 1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene (CID 157203918) is 1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene.
What is the SMILES notation for 1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene?
The canonical SMILES for 1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene is Cc1ccc(=O)n(C)c1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1cnn(C)c1.
What is the InChIKey of 1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene?
The InChIKey is ARCVULXORVTFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H9NO.2C7H9N.C5H8N2/c1-7-3-5-8(2)6-4-7;1-6-3-4-7(9)8(2)5-6;2*1-6-3-4-7(2)8-5-6;1-5-3-6-7(2)4-5/h3-6H,1-2H3;3-5H,1-2H3;2*3-5H,1-2H3;3-4H,1-2H3.
What are the key properties of 1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene?
1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene has a molecular weight of 539.77 g/mol, XLogP of 7.12, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpyrazole;bis(2,5-dimethylpyridine);1,5-dimethylpyridin-2-one;1,4-xylene is sourced from PubChem (CID 157203918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).