3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde

C6H5ClF2N2O — CID 87169723

IUPAC3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(Cl)n[nH]c1CC(F)F
InChIInChI=1S/C6H5ClF2N2O/c7-6-3(2-12)4(10-11-6)1-5(8)9/h2,5H,1H2,(H,10,11)
InChIKeySXCUGCRHBIMFKT-UHFFFAOYSA-N
MW194.57 g/mol
LogP1.68
Rot. Bonds3

About 3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde

3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 87169723) has the molecular formula C6H5ClF2N2O and a molecular weight of 194.57 g/mol. Its IUPAC name is 3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde
PubChem CID87169723
Molecular FormulaC6H5ClF2N2O
Molecular Weight194.57 g/mol
Exact Mass194.01
IUPAC Name3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(Cl)n[nH]c1CC(F)F
InChIInChI=1S/C6H5ClF2N2O/c7-6-3(2-12)4(10-11-6)1-5(8)9/h2,5H,1H2,(H,10,11)
InChIKeySXCUGCRHBIMFKT-UHFFFAOYSA-N
XLogP1.68
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.57
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde
CID 14922120
5-chloro-3-ethyl-1H-pyrazole-4-carbaldehyde
CID 82415713
3-Chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 28875397
1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one
CID 53794891
5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 57146134
5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 57203151
1-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
CID 69405212
5-(chloromethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 87289583
5-(chloromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 87617609
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
CID 88416690
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 121213180
5-Chloro-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 154684930

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde (CID 87169723) is 3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde is O=Cc1c(Cl)n[nH]c1CC(F)F.
What is the InChIKey of 3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is SXCUGCRHBIMFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF2N2O/c7-6-3(2-12)4(10-11-6)1-5(8)9/h2,5H,1H2,(H,10,11).
What are the key properties of 3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde?
3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 194.57 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2,2-difluoroethyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 87169723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).