4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide

C21H38BrN3O — CID 144929980

IUPAC4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide
SMILESCC.CC.CCCC.Cc1ccc(-c2c(Br)cnn2C)c(C)c1.NC=O
InChIInChI=1S/C12H13BrN2.C4H10.2C2H6.CH3NO/c1-8-4-5-10(9(2)6-8)12-11(13)7-14-15(12)3;1-3-4-2;2*1-2;2-1-3/h4-7H,1-3H3;3-4H2,1-2H3;2*1-2H3;1H,(H2,2,3)
InChIKeyRJQLUGZISPCRFW-UHFFFAOYSA-N
MW428.46 g/mol
LogP6.43
Rot. Bonds2

About 4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide

4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide (PubChem CID 144929980) has the molecular formula C21H38BrN3O and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide.

Molecular Properties

Compound Name4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide
PubChem CID144929980
Molecular FormulaC21H38BrN3O
Molecular Weight428.46 g/mol
Exact Mass427.22
IUPAC Name4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide
SMILESCC.CC.CCCC.Cc1ccc(-c2c(Br)cnn2C)c(C)c1.NC=O
InChIInChI=1S/C12H13BrN2.C4H10.2C2H6.CH3NO/c1-8-4-5-10(9(2)6-8)12-11(13)7-14-15(12)3;1-3-4-2;2*1-2;2-1-3/h4-7H,1-3H3;3-4H2,1-2H3;2*1-2H3;1H,(H2,2,3)
InChIKeyRJQLUGZISPCRFW-UHFFFAOYSA-N
XLogP6.43
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide?
The IUPAC name of 4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide (CID 144929980) is 4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide.
What is the SMILES notation for 4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide?
The canonical SMILES for 4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide is CC.CC.CCCC.Cc1ccc(-c2c(Br)cnn2C)c(C)c1.NC=O.
What is the InChIKey of 4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide?
The InChIKey is RJQLUGZISPCRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2.C4H10.2C2H6.CH3NO/c1-8-4-5-10(9(2)6-8)12-11(13)7-14-15(12)3;1-3-4-2;2*1-2;2-1-3/h4-7H,1-3H3;3-4H2,1-2H3;2*1-2H3;1H,(H2,2,3).
What are the key properties of 4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide?
4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide has a molecular weight of 428.46 g/mol, XLogP of 6.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,4-dimethylphenyl)-1-methylpyrazole;butane;ethane;formamide is sourced from PubChem (CID 144929980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).