5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde

C12H11FN2O — CID 66008484

IUPAC5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde
SMILESCc1nn(C)cc1-c1ccc(F)c(C=O)c1
InChIInChI=1S/C12H11FN2O/c1-8-11(6-15(2)14-8)9-3-4-12(13)10(5-9)7-16/h3-7H,1-2H3
InChIKeyQGYHVDNRYNXHHQ-UHFFFAOYSA-N
MW218.23 g/mol
LogP2.35
Rot. Bonds2

About 5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde

5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde (PubChem CID 66008484) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde.

Molecular Properties

Compound Name5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde
PubChem CID66008484
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde
SMILESCc1nn(C)cc1-c1ccc(F)c(C=O)c1
InChIInChI=1S/C12H11FN2O/c1-8-11(6-15(2)14-8)9-3-4-12(13)10(5-9)7-16/h3-7H,1-2H3
InChIKeyQGYHVDNRYNXHHQ-UHFFFAOYSA-N
XLogP2.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.35
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 5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde?
The IUPAC name of 5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde (CID 66008484) is 5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde.
What is the SMILES notation for 5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde?
The canonical SMILES for 5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde is Cc1nn(C)cc1-c1ccc(F)c(C=O)c1.
What is the InChIKey of 5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde?
The InChIKey is QGYHVDNRYNXHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c1-8-11(6-15(2)14-8)9-3-4-12(13)10(5-9)7-16/h3-7H,1-2H3.
What are the key properties of 5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde?
5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde has a molecular weight of 218.23 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde is sourced from PubChem (CID 66008484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).