3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

C6H2F6N2O — CID 155905780

IUPAC3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)n[nH]c1C(F)(F)F
InChIInChI=1S/C6H2F6N2O/c7-5(8,9)3-2(1-15)4(14-13-3)6(10,11)12/h1H,(H,13,14)
InChIKeyYIENMMSZRTUTBI-UHFFFAOYSA-N
MW232.08 g/mol
LogP2.26
Rot. Bonds1

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

3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 155905780) has the molecular formula C6H2F6N2O and a molecular weight of 232.08 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
PubChem CID155905780
Molecular FormulaC6H2F6N2O
Molecular Weight232.08 g/mol
Exact Mass232.01
IUPAC Name3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)n[nH]c1C(F)(F)F
InChIInChI=1S/C6H2F6N2O/c7-5(8,9)3-2(1-15)4(14-13-3)6(10,11)12/h1H,(H,13,14)
InChIKeyYIENMMSZRTUTBI-UHFFFAOYSA-N
XLogP2.26
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 52.26
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

3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol
CID 123274784
oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole
CID 13245511
4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enal
CID 170482186
4-phenyl-3,5-bis(trifluoromethyl)-1H-pyrazole
CID 15075858
6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione
CID 602290
4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carbaldehyde
CID 88950390
4-iodo-2-(trifluoromethyl)pyridine-3-carbaldehyde
CID 118810505
N-methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-en-1-amine
CID 169473905
4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole
CID 91117233
ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate
CID 170796469
5-(difluoromethyl)-4-iodo-2-(trifluoromethyl)pyridine-3-carbaldehyde
CID 130087740
5-(difluoromethyl)-3-hydroxy-2-(trifluoromethyl)pyridine-4-carbaldehyde
CID 130085432

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde (CID 155905780) is 3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde is O=Cc1c(C(F)(F)F)n[nH]c1C(F)(F)F.
What is the InChIKey of 3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is YIENMMSZRTUTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F6N2O/c7-5(8,9)3-2(1-15)4(14-13-3)6(10,11)12/h1H,(H,13,14).
What are the key properties of 3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde?
3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 232.08 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 155905780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).