3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one

C9H9Cl3N2O — CID 3891086

IUPAC3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one
SMILESCc1cc(C)n(C(=O)CC(Cl)=C(Cl)Cl)n1
InChIInChI=1S/C9H9Cl3N2O/c1-5-3-6(2)14(13-5)8(15)4-7(10)9(11)12/h3H,4H2,1-2H3
InChIKeyMNUMEEXPXCXIDJ-UHFFFAOYSA-N
MW267.54 g/mol
LogP3.42
Rot. Bonds2

About 3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one

3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one (PubChem CID 3891086) has the molecular formula C9H9Cl3N2O and a molecular weight of 267.54 g/mol. Its IUPAC name is 3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one.

Molecular Properties

Compound Name3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one
PubChem CID3891086
Molecular FormulaC9H9Cl3N2O
Molecular Weight267.54 g/mol
Exact Mass265.98
IUPAC Name3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one
SMILESCc1cc(C)n(C(=O)CC(Cl)=C(Cl)Cl)n1
InChIInChI=1S/C9H9Cl3N2O/c1-5-3-6(2)14(13-5)8(15)4-7(10)9(11)12/h3H,4H2,1-2H3
InChIKeyMNUMEEXPXCXIDJ-UHFFFAOYSA-N
XLogP3.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one?
The IUPAC name of 3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one (CID 3891086) is 3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one.
What is the SMILES notation for 3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one?
The canonical SMILES for 3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one is Cc1cc(C)n(C(=O)CC(Cl)=C(Cl)Cl)n1.
What is the InChIKey of 3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one?
The InChIKey is MNUMEEXPXCXIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3N2O/c1-5-3-6(2)14(13-5)8(15)4-7(10)9(11)12/h3H,4H2,1-2H3.
What are the key properties of 3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one?
3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one has a molecular weight of 267.54 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trichloro-1-(3,5-dimethylpyrazol-1-yl)but-3-en-1-one is sourced from PubChem (CID 3891086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).