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

C13H12N2O3S — CID 138811022

IUPAC3-(1-cyclopropylsulfonylpyrazol-4-yl)benzaldehyde
SMILESO=Cc1cccc(-c2cnn(S(=O)(=O)C3CC3)c2)c1
InChIInChI=1S/C13H12N2O3S/c16-9-10-2-1-3-11(6-10)12-7-14-15(8-12)19(17,18)13-4-5-13/h1-3,6-9,13H,4-5H2
InChIKeyACJLSYWCEFBPJG-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.70
Rot. Bonds4

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

3-(1-cyclopropylsulfonylpyrazol-4-yl)benzaldehyde (PubChem CID 138811022) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-(1-cyclopropylsulfonylpyrazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name3-(1-cyclopropylsulfonylpyrazol-4-yl)benzaldehyde
PubChem CID138811022
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name3-(1-cyclopropylsulfonylpyrazol-4-yl)benzaldehyde
SMILESO=Cc1cccc(-c2cnn(S(=O)(=O)C3CC3)c2)c1
InChIInChI=1S/C13H12N2O3S/c16-9-10-2-1-3-11(6-10)12-7-14-15(8-12)19(17,18)13-4-5-13/h1-3,6-9,13H,4-5H2
InChIKeyACJLSYWCEFBPJG-UHFFFAOYSA-N
XLogP1.70
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.70
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)benzaldehyde?
The IUPAC name of 3-(1-cyclopropylsulfonylpyrazol-4-yl)benzaldehyde (CID 138811022) is 3-(1-cyclopropylsulfonylpyrazol-4-yl)benzaldehyde.
What is the SMILES notation for 3-(1-cyclopropylsulfonylpyrazol-4-yl)benzaldehyde?
The canonical SMILES for 3-(1-cyclopropylsulfonylpyrazol-4-yl)benzaldehyde is O=Cc1cccc(-c2cnn(S(=O)(=O)C3CC3)c2)c1.
What is the InChIKey of 3-(1-cyclopropylsulfonylpyrazol-4-yl)benzaldehyde?
The InChIKey is ACJLSYWCEFBPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-9-10-2-1-3-11(6-10)12-7-14-15(8-12)19(17,18)13-4-5-13/h1-3,6-9,13H,4-5H2.
What are the key properties of 3-(1-cyclopropylsulfonylpyrazol-4-yl)benzaldehyde?
3-(1-cyclopropylsulfonylpyrazol-4-yl)benzaldehyde has a molecular weight of 276.32 g/mol, XLogP of 1.70, 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)benzaldehyde is sourced from PubChem (CID 138811022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).