3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde

C13H11FN2O3S — CID 171919887

IUPAC3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)c(-c2cnn(S(=O)(=O)C3CC3)c2)c1
InChIInChI=1S/C13H11FN2O3S/c14-13-4-1-9(8-17)5-12(13)10-6-15-16(7-10)20(18,19)11-2-3-11/h1,4-8,11H,2-3H2
InChIKeySASQYYYXDNLBOC-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.84
Rot. Bonds4

About 3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde

3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde (PubChem CID 171919887) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde
PubChem CID171919887
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)c(-c2cnn(S(=O)(=O)C3CC3)c2)c1
InChIInChI=1S/C13H11FN2O3S/c14-13-4-1-9(8-17)5-12(13)10-6-15-16(7-10)20(18,19)11-2-3-11/h1,4-8,11H,2-3H2
InChIKeySASQYYYXDNLBOC-UHFFFAOYSA-N
XLogP1.84
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde?
The IUPAC name of 3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde (CID 171919887) is 3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde.
What is the SMILES notation for 3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde?
The canonical SMILES for 3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde is O=Cc1ccc(F)c(-c2cnn(S(=O)(=O)C3CC3)c2)c1.
What is the InChIKey of 3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde?
The InChIKey is SASQYYYXDNLBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c14-13-4-1-9(8-17)5-12(13)10-6-15-16(7-10)20(18,19)11-2-3-11/h1,4-8,11H,2-3H2.
What are the key properties of 3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde?
3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde has a molecular weight of 294.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylsulfonylpyrazol-4-yl)-4-fluorobenzaldehyde is sourced from PubChem (CID 171919887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).