3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde

C10H6F2N2O — CID 62111842

IUPAC3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1cc(-c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C10H6F2N2O/c11-8-2-1-6(3-9(8)12)10-4-7(5-15)13-14-10/h1-5H,(H,13,14)
InChIKeyOUXIMFRKIBMKQI-UHFFFAOYSA-N
MW208.17 g/mol
LogP2.17
Rot. Bonds2

About 3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde

3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde (PubChem CID 62111842) has the molecular formula C10H6F2N2O and a molecular weight of 208.17 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde
PubChem CID62111842
Molecular FormulaC10H6F2N2O
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Name3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1cc(-c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C10H6F2N2O/c11-8-2-1-6(3-9(8)12)10-4-7(5-15)13-14-10/h1-5H,(H,13,14)
InChIKeyOUXIMFRKIBMKQI-UHFFFAOYSA-N
XLogP2.17
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde (CID 62111842) is 3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde is O=Cc1cc(-c2ccc(F)c(F)c2)n[nH]1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde?
The InChIKey is OUXIMFRKIBMKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2O/c11-8-2-1-6(3-9(8)12)10-4-7(5-15)13-14-10/h1-5H,(H,13,14).
What are the key properties of 3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde?
3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde has a molecular weight of 208.17 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 62111842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).