4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride

C7H8Cl2N2O — CID 139236855

IUPAC4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride
SMILESCCn1nc(C)c(Cl)c1C(=O)Cl
InChIInChI=1S/C7H8Cl2N2O/c1-3-11-6(7(9)12)5(8)4(2)10-11/h3H2,1-2H3
InChIKeyMSQYZNSKPMGJTG-UHFFFAOYSA-N
MW207.06 g/mol
LogP2.24
Rot. Bonds2

About 4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride

4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride (PubChem CID 139236855) has the molecular formula C7H8Cl2N2O and a molecular weight of 207.06 g/mol. Its IUPAC name is 4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride
PubChem CID139236855
Molecular FormulaC7H8Cl2N2O
Molecular Weight207.06 g/mol
Exact Mass206.00
IUPAC Name4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride
SMILESCCn1nc(C)c(Cl)c1C(=O)Cl
InChIInChI=1S/C7H8Cl2N2O/c1-3-11-6(7(9)12)5(8)4(2)10-11/h3H2,1-2H3
InChIKeyMSQYZNSKPMGJTG-UHFFFAOYSA-N
XLogP2.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.06
LogP ≤ 52.24
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 4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride?
The IUPAC name of 4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride (CID 139236855) is 4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride.
What is the SMILES notation for 4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride?
The canonical SMILES for 4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride is CCn1nc(C)c(Cl)c1C(=O)Cl.
What is the InChIKey of 4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride?
The InChIKey is MSQYZNSKPMGJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N2O/c1-3-11-6(7(9)12)5(8)4(2)10-11/h3H2,1-2H3.
What are the key properties of 4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride?
4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride has a molecular weight of 207.06 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl chloride is sourced from PubChem (CID 139236855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).