3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

C5H2ClF3N2O — CID 28875397

IUPAC3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(Cl)n[nH]c1C(F)(F)F
InChIInChI=1S/C5H2ClF3N2O/c6-4-2(1-12)3(10-11-4)5(7,8)9/h1H,(H,10,11)
InChIKeyZMFPFTWZBVBKMO-UHFFFAOYSA-N
MW198.53 g/mol
LogP1.89
Rot. Bonds1

About 3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 28875397) has the molecular formula C5H2ClF3N2O and a molecular weight of 198.53 g/mol. Its IUPAC name is 3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
PubChem CID28875397
Molecular FormulaC5H2ClF3N2O
Molecular Weight198.53 g/mol
Exact Mass197.98
IUPAC Name3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(Cl)n[nH]c1C(F)(F)F
InChIInChI=1S/C5H2ClF3N2O/c6-4-2(1-12)3(10-11-4)5(7,8)9/h1H,(H,10,11)
InChIKeyZMFPFTWZBVBKMO-UHFFFAOYSA-N
XLogP1.89
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.53
LogP ≤ 51.89
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-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (CID 28875397) is 3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde is O=Cc1c(Cl)n[nH]c1C(F)(F)F.
What is the InChIKey of 3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is ZMFPFTWZBVBKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClF3N2O/c6-4-2(1-12)3(10-11-4)5(7,8)9/h1H,(H,10,11).
What are the key properties of 3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 198.53 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 28875397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).