5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde

C16H17F2N3O4S — CID 118538383

IUPAC5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCn1[nH]c(-c2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)c(C=O)c1=O
InChIInChI=1S/C16H17F2N3O4S/c1-20-15(23)13(10-22)14(19-20)11-2-4-12(5-3-11)26(24,25)21-8-6-16(17,18)7-9-21/h2-5,10,19H,6-9H2,1H3
InChIKeyPOOOQXJDZKXXOC-UHFFFAOYSA-N
MW385.39 g/mol
LogP1.61
Rot. Bonds4

About 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde

5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 118538383) has the molecular formula C16H17F2N3O4S and a molecular weight of 385.39 g/mol. Its IUPAC name is 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID118538383
Molecular FormulaC16H17F2N3O4S
Molecular Weight385.39 g/mol
Exact Mass385.09
IUPAC Name5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCn1[nH]c(-c2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)c(C=O)c1=O
InChIInChI=1S/C16H17F2N3O4S/c1-20-15(23)13(10-22)14(19-20)11-2-4-12(5-3-11)26(24,25)21-8-6-16(17,18)7-9-21/h2-5,10,19H,6-9H2,1H3
InChIKeyPOOOQXJDZKXXOC-UHFFFAOYSA-N
XLogP1.61
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one
CID 118538474
4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 118537918
2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
CID 118537941
2,4-dimethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
CID 118538131
5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538426
4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 118538509
4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-N,N-dimethylbenzenesulfonamide
CID 118538532
2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538603

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde (CID 118538383) is 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde is Cn1[nH]c(-c2ccc(S(=O)(=O)N3CCC(F)(F)CC3)cc2)c(C=O)c1=O.
What is the InChIKey of 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is POOOQXJDZKXXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O4S/c1-20-15(23)13(10-22)14(19-20)11-2-4-12(5-3-11)26(24,25)21-8-6-16(17,18)7-9-21/h2-5,10,19H,6-9H2,1H3.
What are the key properties of 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde has a molecular weight of 385.39 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118538383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).