N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide

C22H22N4O4S — CID 12060450

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccnc12
InChIInChI=1S/C22H22N4O4S/c1-4-30-18-12-13-19(17-11-8-14-23-21(17)18)31(28,29)24-20-15(2)25(3)26(22(20)27)16-9-6-5-7-10-16/h5-14,24H,4H2,1-3H3
InChIKeySNXLOPFTWNAIOP-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.23
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide (PubChem CID 12060450) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide
PubChem CID12060450
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccnc12
InChIInChI=1S/C22H22N4O4S/c1-4-30-18-12-13-19(17-11-8-14-23-21(17)18)31(28,29)24-20-15(2)25(3)26(22(20)27)16-9-6-5-7-10-16/h5-14,24H,4H2,1-3H3
InChIKeySNXLOPFTWNAIOP-UHFFFAOYSA-N
XLogP3.23
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide (CID 12060450) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide is CCOc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccnc12.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide?
The InChIKey is SNXLOPFTWNAIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-4-30-18-12-13-19(17-11-8-14-23-21(17)18)31(28,29)24-20-15(2)25(3)26(22(20)27)16-9-6-5-7-10-16/h5-14,24H,4H2,1-3H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide has a molecular weight of 438.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-8-ethoxyquinoline-5-sulfonamide is sourced from PubChem (CID 12060450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).