2,4,5-trimethylpyrazole-3-carbonyl chloride

C7H9ClN2O — CID 45081425

IUPAC2,4,5-trimethylpyrazole-3-carbonyl chloride
SMILESCc1nn(C)c(C(=O)Cl)c1C
InChIInChI=1S/C7H9ClN2O/c1-4-5(2)9-10(3)6(4)7(8)11/h1-3H3
InChIKeyHLQNVOVTQPHQLZ-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.42
Rot. Bonds1

About 2,4,5-trimethylpyrazole-3-carbonyl chloride

2,4,5-trimethylpyrazole-3-carbonyl chloride (PubChem CID 45081425) has the molecular formula C7H9ClN2O and a molecular weight of 172.61 g/mol. Its IUPAC name is 2,4,5-trimethylpyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name2,4,5-trimethylpyrazole-3-carbonyl chloride
PubChem CID45081425
Molecular FormulaC7H9ClN2O
Molecular Weight172.61 g/mol
Exact Mass172.04
IUPAC Name2,4,5-trimethylpyrazole-3-carbonyl chloride
SMILESCc1nn(C)c(C(=O)Cl)c1C
InChIInChI=1S/C7H9ClN2O/c1-4-5(2)9-10(3)6(4)7(8)11/h1-3H3
InChIKeyHLQNVOVTQPHQLZ-UHFFFAOYSA-N
XLogP1.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-1H-pyrazole-4-carbonyl chloride
CID 13637622
2,5-Dimethyl-2H-pyrazole-3-carbonyl chloride
CID 2736299
1-Ethyl-3-methyl-1H-pyrazole-5-carbonyl chloride
CID 2737415
1,5-Dimethyl-1H-Pyrazole-3-Carbonyl Chloride
CID 2776364
4-Bromo-1-Ethyl-3-Methyl-1H-Pyrazole-5-Carbonyl Chloride
CID 2799300
4-chloro-1,3-dimethyl-1H-pyrazole-5-carbaldehyde
CID 50896588
4-ethynyl-1,3-dimethyl-1H-pyrazole-5-carbaldehyde
CID 177798507
4-Chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl chloride
CID 14995820
4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carbonyl chloride
CID 45081914
4-Chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride
CID 139236855
1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl chloride
CID 14770607
4-Chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 14836867

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethylpyrazole-3-carbonyl chloride?
The IUPAC name of 2,4,5-trimethylpyrazole-3-carbonyl chloride (CID 45081425) is 2,4,5-trimethylpyrazole-3-carbonyl chloride.
What is the SMILES notation for 2,4,5-trimethylpyrazole-3-carbonyl chloride?
The canonical SMILES for 2,4,5-trimethylpyrazole-3-carbonyl chloride is Cc1nn(C)c(C(=O)Cl)c1C.
What is the InChIKey of 2,4,5-trimethylpyrazole-3-carbonyl chloride?
The InChIKey is HLQNVOVTQPHQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-4-5(2)9-10(3)6(4)7(8)11/h1-3H3.
What are the key properties of 2,4,5-trimethylpyrazole-3-carbonyl chloride?
2,4,5-trimethylpyrazole-3-carbonyl chloride has a molecular weight of 172.61 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethylpyrazole-3-carbonyl chloride is sourced from PubChem (CID 45081425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).