1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde

C8H11ClN2O — CID 54593716

IUPAC1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(CCCl)c(C)c1C=O
InChIInChI=1S/C8H11ClN2O/c1-6-8(5-12)7(2)11(10-6)4-3-9/h5H,3-4H2,1-2H3
InChIKeyKSOQXSFYWPMPHU-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.55
Rot. Bonds3

About 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde

1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 54593716) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID54593716
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(CCCl)c(C)c1C=O
InChIInChI=1S/C8H11ClN2O/c1-6-8(5-12)7(2)11(10-6)4-3-9/h5H,3-4H2,1-2H3
InChIKeyKSOQXSFYWPMPHU-UHFFFAOYSA-N
XLogP1.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde (CID 54593716) is 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde is Cc1nn(CCCl)c(C)c1C=O.
What is the InChIKey of 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is KSOQXSFYWPMPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-6-8(5-12)7(2)11(10-6)4-3-9/h5H,3-4H2,1-2H3.
What are the key properties of 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde?
1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 186.64 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 54593716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).