5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one

C22H24N4O3S — CID 1352366

IUPAC5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H24N4O3S/c1-17-21(22(27)26(24-17)19-8-4-2-5-9-19)16-23-18-10-12-20(13-11-18)30(28,29)25-14-6-3-7-15-25/h2,4-5,8-13,16,24H,3,6-7,14-15H2,1H3/b23-16+
InChIKeySRKSAPBDONSECP-XQNSMLJCSA-N
MW424.53 g/mol
LogP3.40
Rot. Bonds5

About 5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one

5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 1352366) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one
PubChem CID1352366
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H24N4O3S/c1-17-21(22(27)26(24-17)19-8-4-2-5-9-19)16-23-18-10-12-20(13-11-18)30(28,29)25-14-6-3-7-15-25/h2,4-5,8-13,16,24H,3,6-7,14-15H2,1H3/b23-16+
InChIKeySRKSAPBDONSECP-XQNSMLJCSA-N
XLogP3.40
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one (CID 1352366) is 5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is SRKSAPBDONSECP-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-17-21(22(27)26(24-17)19-8-4-2-5-9-19)16-23-18-10-12-20(13-11-18)30(28,29)25-14-6-3-7-15-25/h2,4-5,8-13,16,24H,3,6-7,14-15H2,1H3/b23-16+.
What are the key properties of 5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one?
5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 424.53 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 1352366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).