4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde

C5H3ClF2N2O — CID 57497168

IUPAC4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde
SMILESO=Cc1nn(C(F)F)cc1Cl
InChIInChI=1S/C5H3ClF2N2O/c6-3-1-10(5(7)8)9-4(3)2-11/h1-2,5H
InChIKeyOEBLVCRTUVCJQX-UHFFFAOYSA-N
MW180.54 g/mol
LogP1.74
Rot. Bonds2

About 4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde

4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde (PubChem CID 57497168) has the molecular formula C5H3ClF2N2O and a molecular weight of 180.54 g/mol. Its IUPAC name is 4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde
PubChem CID57497168
Molecular FormulaC5H3ClF2N2O
Molecular Weight180.54 g/mol
Exact Mass179.99
IUPAC Name4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde
SMILESO=Cc1nn(C(F)F)cc1Cl
InChIInChI=1S/C5H3ClF2N2O/c6-3-1-10(5(7)8)9-4(3)2-11/h1-2,5H
InChIKeyOEBLVCRTUVCJQX-UHFFFAOYSA-N
XLogP1.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.54
LogP ≤ 51.74
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 4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde?
The IUPAC name of 4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde (CID 57497168) is 4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde is O=Cc1nn(C(F)F)cc1Cl.
What is the InChIKey of 4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde?
The InChIKey is OEBLVCRTUVCJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClF2N2O/c6-3-1-10(5(7)8)9-4(3)2-11/h1-2,5H.
What are the key properties of 4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde?
4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde has a molecular weight of 180.54 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(difluoromethyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 57497168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).