ethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde

C14H17FN2O — CID 171529539

IUPACethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde
SMILESCC.Cc1cc(C=O)n(-c2ccc(F)cc2C)n1
InChIInChI=1S/C12H11FN2O.C2H6/c1-8-5-10(13)3-4-12(8)15-11(7-16)6-9(2)14-15;1-2/h3-7H,1-2H3;1-2H3
InChIKeyHDFLPKORNHKHMU-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.47
Rot. Bonds2

About ethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde

ethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde (PubChem CID 171529539) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is ethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Nameethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde
PubChem CID171529539
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Nameethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde
SMILESCC.Cc1cc(C=O)n(-c2ccc(F)cc2C)n1
InChIInChI=1S/C12H11FN2O.C2H6/c1-8-5-10(13)3-4-12(8)15-11(7-16)6-9(2)14-15;1-2/h3-7H,1-2H3;1-2H3
InChIKeyHDFLPKORNHKHMU-UHFFFAOYSA-N
XLogP3.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.47
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 ethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde?
The IUPAC name of ethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde (CID 171529539) is ethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for ethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde?
The canonical SMILES for ethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde is CC.Cc1cc(C=O)n(-c2ccc(F)cc2C)n1.
What is the InChIKey of ethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde?
The InChIKey is HDFLPKORNHKHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O.C2H6/c1-8-5-10(13)3-4-12(8)15-11(7-16)6-9(2)14-15;1-2/h3-7H,1-2H3;1-2H3.
What are the key properties of ethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde?
ethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde has a molecular weight of 248.30 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-fluoro-2-methylphenyl)-5-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 171529539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).