5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde

C11H7Cl2FN2O — CID 87405993

IUPAC5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1nc(-c2c(F)cccc2Cl)c(C=O)c1Cl
InChIInChI=1S/C11H7Cl2FN2O/c1-16-11(13)6(5-17)10(15-16)9-7(12)3-2-4-8(9)14/h2-5H,1H3
InChIKeyHKODDJWPHXBXDV-UHFFFAOYSA-N
MW273.09 g/mol
LogP3.35
Rot. Bonds2

About 5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde

5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde (PubChem CID 87405993) has the molecular formula C11H7Cl2FN2O and a molecular weight of 273.09 g/mol. Its IUPAC name is 5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde
PubChem CID87405993
Molecular FormulaC11H7Cl2FN2O
Molecular Weight273.09 g/mol
Exact Mass271.99
IUPAC Name5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1nc(-c2c(F)cccc2Cl)c(C=O)c1Cl
InChIInChI=1S/C11H7Cl2FN2O/c1-16-11(13)6(5-17)10(15-16)9-7(12)3-2-4-8(9)14/h2-5H,1H3
InChIKeyHKODDJWPHXBXDV-UHFFFAOYSA-N
XLogP3.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde (CID 87405993) is 5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde is Cn1nc(-c2c(F)cccc2Cl)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is HKODDJWPHXBXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2FN2O/c1-16-11(13)6(5-17)10(15-16)9-7(12)3-2-4-8(9)14/h2-5H,1H3.
What are the key properties of 5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde?
5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 273.09 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-chloro-6-fluorophenyl)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 87405993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).