5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride

C8H11ClN2O — CID 15096514

IUPAC5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride
SMILESCc1cc(C(=O)Cl)n(C(C)C)n1
InChIInChI=1S/C8H11ClN2O/c1-5(2)11-7(8(9)12)4-6(3)10-11/h4-5H,1-3H3
InChIKeySEMQKJMNZZCDSJ-UHFFFAOYSA-N
MW186.64 g/mol
LogP2.15
Rot. Bonds2

About 5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride

5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride (PubChem CID 15096514) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride
PubChem CID15096514
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride
SMILESCc1cc(C(=O)Cl)n(C(C)C)n1
InChIInChI=1S/C8H11ClN2O/c1-5(2)11-7(8(9)12)4-6(3)10-11/h4-5H,1-3H3
InChIKeySEMQKJMNZZCDSJ-UHFFFAOYSA-N
XLogP2.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.15
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-2-propan-2-ylpyrazole-3-carbonyl chloride?
The IUPAC name of 5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride (CID 15096514) is 5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride.
What is the SMILES notation for 5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride?
The canonical SMILES for 5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride is Cc1cc(C(=O)Cl)n(C(C)C)n1.
What is the InChIKey of 5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride?
The InChIKey is SEMQKJMNZZCDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-5(2)11-7(8(9)12)4-6(3)10-11/h4-5H,1-3H3.
What are the key properties of 5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride?
5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride has a molecular weight of 186.64 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-ylpyrazole-3-carbonyl chloride is sourced from PubChem (CID 15096514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).