[[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid

C20H28N4O6S — CID 59810305

IUPAC[[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid
SMILESCCCNC(=O)CCC(=O)c1ccc(-n2c(=O)c(N(C)CS(=O)(=O)O)c(C)n2C)cc1
InChIInChI=1S/C20H28N4O6S/c1-5-12-21-18(26)11-10-17(25)15-6-8-16(9-7-15)24-20(27)19(14(2)23(24)4)22(3)13-31(28,29)30/h6-9H,5,10-13H2,1-4H3,(H,21,26)(H,28,29,30)
InChIKeyNECCCQHVMCYSSZ-UHFFFAOYSA-N
MW452.53 g/mol
LogP1.26
Rot. Bonds10

About [[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid

[[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid (PubChem CID 59810305) has the molecular formula C20H28N4O6S and a molecular weight of 452.53 g/mol. Its IUPAC name is [[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid.

Molecular Properties

Compound Name[[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid
PubChem CID59810305
Molecular FormulaC20H28N4O6S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Name[[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid
SMILESCCCNC(=O)CCC(=O)c1ccc(-n2c(=O)c(N(C)CS(=O)(=O)O)c(C)n2C)cc1
InChIInChI=1S/C20H28N4O6S/c1-5-12-21-18(26)11-10-17(25)15-6-8-16(9-7-15)24-20(27)19(14(2)23(24)4)22(3)13-31(28,29)30/h6-9H,5,10-13H2,1-4H3,(H,21,26)(H,28,29,30)
InChIKeyNECCCQHVMCYSSZ-UHFFFAOYSA-N
XLogP1.26
TPSA130.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-propylacetamide
CID 2089380
4-oxo-N-propyl-4-(4-propylphenyl)butanamide
CID 94273839
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]pentanamide
CID 108540679
4-(3-amino-4-chlorophenyl)-4-oxo-N-propylbutanamide
CID 94279162
4-(dimethylamino)-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one
CID 46703450
4-(4-fluorophenyl)-N-heptyl-4-oxobutanamide
CID 10402147
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 31883809
4-(3-aminophenyl)-4-oxo-N-propylbutanamide
CID 94262243
4-oxo-4-[4-[2-oxo-2-(propylamino)ethyl]sulfanylphenyl]butanoic acid
CID 94780296
methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate
CID 17200503
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide
CID 1360606

Frequently Asked Questions

What is the IUPAC name of [[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid?
The IUPAC name of [[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid (CID 59810305) is [[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid.
What is the SMILES notation for [[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid?
The canonical SMILES for [[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid is CCCNC(=O)CCC(=O)c1ccc(-n2c(=O)c(N(C)CS(=O)(=O)O)c(C)n2C)cc1.
What is the InChIKey of [[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid?
The InChIKey is NECCCQHVMCYSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O6S/c1-5-12-21-18(26)11-10-17(25)15-6-8-16(9-7-15)24-20(27)19(14(2)23(24)4)22(3)13-31(28,29)30/h6-9H,5,10-13H2,1-4H3,(H,21,26)(H,28,29,30).
What are the key properties of [[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid?
[[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid has a molecular weight of 452.53 g/mol, XLogP of 1.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1,5-dimethyl-3-oxo-2-[4-[4-oxo-4-(propylamino)butanoyl]phenyl]pyrazol-4-yl]-methylamino]methanesulfonic acid is sourced from PubChem (CID 59810305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).