5-methyl-1-phenylpyrazole-4-carbonyl chloride

C11H9ClN2O — CID 2776434

IUPAC5-methyl-1-phenylpyrazole-4-carbonyl chloride
SMILESCc1c(C(=O)Cl)cnn1-c1ccccc1
InChIInChI=1S/C11H9ClN2O/c1-8-10(11(12)15)7-13-14(8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyVWZLNKSEPOXZKV-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.56
Rot. Bonds2

About 5-methyl-1-phenylpyrazole-4-carbonyl chloride

5-methyl-1-phenylpyrazole-4-carbonyl chloride (PubChem CID 2776434) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 5-methyl-1-phenylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-methyl-1-phenylpyrazole-4-carbonyl chloride
PubChem CID2776434
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name5-methyl-1-phenylpyrazole-4-carbonyl chloride
SMILESCc1c(C(=O)Cl)cnn1-c1ccccc1
InChIInChI=1S/C11H9ClN2O/c1-8-10(11(12)15)7-13-14(8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyVWZLNKSEPOXZKV-UHFFFAOYSA-N
XLogP2.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-phenylpyrazole-4-carbonyl chloride?
The IUPAC name of 5-methyl-1-phenylpyrazole-4-carbonyl chloride (CID 2776434) is 5-methyl-1-phenylpyrazole-4-carbonyl chloride.
What is the SMILES notation for 5-methyl-1-phenylpyrazole-4-carbonyl chloride?
The canonical SMILES for 5-methyl-1-phenylpyrazole-4-carbonyl chloride is Cc1c(C(=O)Cl)cnn1-c1ccccc1.
What is the InChIKey of 5-methyl-1-phenylpyrazole-4-carbonyl chloride?
The InChIKey is VWZLNKSEPOXZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c1-8-10(11(12)15)7-13-14(8)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 5-methyl-1-phenylpyrazole-4-carbonyl chloride?
5-methyl-1-phenylpyrazole-4-carbonyl chloride has a molecular weight of 220.66 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-phenylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 2776434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).