5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde

C10H5Cl2FN2O — CID 60929119

IUPAC5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1-c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C10H5Cl2FN2O/c11-7-2-8(12)9(13)1-6(7)10-5(4-16)3-14-15-10/h1-4H,(H,14,15)
InChIKeyPBSQBIIHLGJVDX-UHFFFAOYSA-N
MW259.07 g/mol
LogP3.34
Rot. Bonds2

About 5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde

5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 60929119) has the molecular formula C10H5Cl2FN2O and a molecular weight of 259.07 g/mol. Its IUPAC name is 5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde
PubChem CID60929119
Molecular FormulaC10H5Cl2FN2O
Molecular Weight259.07 g/mol
Exact Mass257.98
IUPAC Name5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1-c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C10H5Cl2FN2O/c11-7-2-8(12)9(13)1-6(7)10-5(4-16)3-14-15-10/h1-4H,(H,14,15)
InChIKeyPBSQBIIHLGJVDX-UHFFFAOYSA-N
XLogP3.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde (CID 60929119) is 5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde is O=Cc1cn[nH]c1-c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is PBSQBIIHLGJVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2FN2O/c11-7-2-8(12)9(13)1-6(7)10-5(4-16)3-14-15-10/h1-4H,(H,14,15).
What are the key properties of 5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde?
5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 259.07 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichloro-5-fluorophenyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 60929119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).