2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde

C12H10F2N2O — CID 172909498

IUPAC2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde
SMILESCCn1cc(-c2cc(F)c(F)cc2C=O)cn1
InChIInChI=1S/C12H10F2N2O/c1-2-16-6-9(5-15-16)10-4-12(14)11(13)3-8(10)7-17/h3-7H,2H2,1H3
InChIKeyISJMFFNKVRVLQA-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.66
Rot. Bonds3

About 2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde

2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde (PubChem CID 172909498) has the molecular formula C12H10F2N2O and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde
PubChem CID172909498
Molecular FormulaC12H10F2N2O
Molecular Weight236.22 g/mol
Exact Mass236.08
IUPAC Name2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde
SMILESCCn1cc(-c2cc(F)c(F)cc2C=O)cn1
InChIInChI=1S/C12H10F2N2O/c1-2-16-6-9(5-15-16)10-4-12(14)11(13)3-8(10)7-17/h3-7H,2H2,1H3
InChIKeyISJMFFNKVRVLQA-UHFFFAOYSA-N
XLogP2.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-difluoro-2-(1-propan-2-ylsulfonylpyrazol-4-yl)benzaldehyde
CID 172909509
2-(1-ethylpyrazol-4-yl)-5-fluoro-4-methylbenzoic acid
CID 172914074
N-[[4-(1-ethylpyrazol-4-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 81448151
2-(1-ethylpyrazol-4-yl)-4-fluoropyridine
CID 102824444
3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid
CID 107957133
2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carbaldehyde
CID 103570317
2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline
CID 175670006
4-(1-ethylpyrazol-4-yl)-2,6-dimethylpyridine
CID 121279540
N-[5-(1-ethylpyrazol-4-yl)-2-formyl-3-pyridinyl]acetamide
CID 176581728
3-(2,5-difluorophenyl)-1-ethylpyrazole-4-carbaldehyde
CID 61264153
6-(2,4-difluorophenyl)-5-(1-ethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one
CID 171097851
3-chloro-4-(1-ethylpyrazol-4-yl)aniline
CID 107615727

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde (CID 172909498) is 2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde is CCn1cc(-c2cc(F)c(F)cc2C=O)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde?
The InChIKey is ISJMFFNKVRVLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O/c1-2-16-6-9(5-15-16)10-4-12(14)11(13)3-8(10)7-17/h3-7H,2H2,1H3.
What are the key properties of 2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde?
2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde has a molecular weight of 236.22 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde is sourced from PubChem (CID 172909498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).