4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde

C6H4F3N3O3 — CID 139675130

IUPAC4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde
SMILESO=Cc1c([N+](=O)[O-])cnn1CC(F)(F)F
InChIInChI=1S/C6H4F3N3O3/c7-6(8,9)3-11-5(2-13)4(1-10-11)12(14)15/h1-2H,3H2
InChIKeyVLAOBYZOMSIATE-UHFFFAOYSA-N
MW223.11 g/mol
LogP1.17
Rot. Bonds3

About 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde

4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde (PubChem CID 139675130) has the molecular formula C6H4F3N3O3 and a molecular weight of 223.11 g/mol. Its IUPAC name is 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde
PubChem CID139675130
Molecular FormulaC6H4F3N3O3
Molecular Weight223.11 g/mol
Exact Mass223.02
IUPAC Name4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde
SMILESO=Cc1c([N+](=O)[O-])cnn1CC(F)(F)F
InChIInChI=1S/C6H4F3N3O3/c7-6(8,9)3-11-5(2-13)4(1-10-11)12(14)15/h1-2H,3H2
InChIKeyVLAOBYZOMSIATE-UHFFFAOYSA-N
XLogP1.17
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-nitropyrazole-5-carbaldehyde
CID 139674849
1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 139674988
1-(4-methylphenyl)-4-nitropyrazole-5-carbaldehyde
CID 139675378
1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine
CID 130674327
5-methyl-1-(2-methylpropyl)-4-nitropyrazole
CID 23088343
5-ethyl-1-methyl-4-nitropyrazole
CID 154882110
3-bromo-5-nitropyridine-4-carbaldehyde
CID 130966460
2-iodo-4-nitro-6-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134665826
1-methyl-5-[(Z)-(1-methylpyrrolidin-2-ylidene)methyl]-4-nitropyrazole
CID 1423020
2-iodo-5-nitro-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134666765
5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole
CID 153281740
4-nitro-1-propylpyrazol-5-amine;1-propylpyrazole-4,5-diamine
CID 160635766

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde?
The IUPAC name of 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde (CID 139675130) is 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde.
What is the SMILES notation for 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde?
The canonical SMILES for 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde is O=Cc1c([N+](=O)[O-])cnn1CC(F)(F)F.
What is the InChIKey of 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde?
The InChIKey is VLAOBYZOMSIATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O3/c7-6(8,9)3-11-5(2-13)4(1-10-11)12(14)15/h1-2H,3H2.
What are the key properties of 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde?
4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde has a molecular weight of 223.11 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde is sourced from PubChem (CID 139675130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).