5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde

C5H4F2N2OS — CID 87821878

IUPAC5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde
SMILESFC(F)Oc1[nH]ncc1C=S
InChIInChI=1S/C5H4F2N2OS/c6-5(7)10-4-3(2-11)1-8-9-4/h1-2,5H,(H,8,9)
InChIKeyBCVAZNCAOUDICN-UHFFFAOYSA-N
MW178.16 g/mol
LogP1.36
Rot. Bonds3

About 5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde

5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde (PubChem CID 87821878) has the molecular formula C5H4F2N2OS and a molecular weight of 178.16 g/mol. Its IUPAC name is 5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde.

Molecular Properties

Compound Name5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde
PubChem CID87821878
Molecular FormulaC5H4F2N2OS
Molecular Weight178.16 g/mol
Exact Mass178.00
IUPAC Name5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde
SMILESFC(F)Oc1[nH]ncc1C=S
InChIInChI=1S/C5H4F2N2OS/c6-5(7)10-4-3(2-11)1-8-9-4/h1-2,5H,(H,8,9)
InChIKeyBCVAZNCAOUDICN-UHFFFAOYSA-N
XLogP1.36
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde?
The IUPAC name of 5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde (CID 87821878) is 5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde.
What is the SMILES notation for 5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde?
The canonical SMILES for 5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde is FC(F)Oc1[nH]ncc1C=S.
What is the InChIKey of 5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde?
The InChIKey is BCVAZNCAOUDICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2OS/c6-5(7)10-4-3(2-11)1-8-9-4/h1-2,5H,(H,8,9).
What are the key properties of 5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde?
5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde has a molecular weight of 178.16 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde is sourced from PubChem (CID 87821878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).