1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde

C19H15F2NO3S — CID 71714062

IUPAC1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
SMILESCc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C19H15F2NO3S/c1-12-14(11-23)9-19(13-3-6-16(7-4-13)26(2,24)25)22(12)15-5-8-17(20)18(21)10-15/h3-11H,1-2H3
InChIKeyRYWAXLZIHSGNRM-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.95
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde

1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde (PubChem CID 71714062) has the molecular formula C19H15F2NO3S and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
PubChem CID71714062
Molecular FormulaC19H15F2NO3S
Molecular Weight375.40 g/mol
Exact Mass375.07
IUPAC Name1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
SMILESCc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C19H15F2NO3S/c1-12-14(11-23)9-19(13-3-6-16(7-4-13)26(2,24)25)22(12)15-5-8-17(20)18(21)10-15/h3-11H,1-2H3
InChIKeyRYWAXLZIHSGNRM-UHFFFAOYSA-N
XLogP3.95
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde (CID 71714062) is 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde is Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde?
The InChIKey is RYWAXLZIHSGNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO3S/c1-12-14(11-23)9-19(13-3-6-16(7-4-13)26(2,24)25)22(12)15-5-8-17(20)18(21)10-15/h3-11H,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde?
1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde has a molecular weight of 375.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 71714062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).