4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane

C18H26ClN3O5S — CID 159076123

IUPAC4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane
SMILESC.COCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C17H22ClN3O5S.CH4/c1-10-13(17(23)21(2)20-10)16(22)11-6-7-12(27(4,24)25)15(14(11)18)19-8-5-9-26-3;/h6-7,19-20H,5,8-9H2,1-4H3;1H4
InChIKeyWTMMQKVHOWPHEN-UHFFFAOYSA-N
MW431.94 g/mol
LogP2.39
Rot. Bonds8

About 4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane

4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane (PubChem CID 159076123) has the molecular formula C18H26ClN3O5S and a molecular weight of 431.94 g/mol. Its IUPAC name is 4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane.

Molecular Properties

Compound Name4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane
PubChem CID159076123
Molecular FormulaC18H26ClN3O5S
Molecular Weight431.94 g/mol
Exact Mass431.13
IUPAC Name4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane
SMILESC.COCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C17H22ClN3O5S.CH4/c1-10-13(17(23)21(2)20-10)16(22)11-6-7-12(27(4,24)25)15(14(11)18)19-8-5-9-26-3;/h6-7,19-20H,5,8-9H2,1-4H3;1H4
InChIKeyWTMMQKVHOWPHEN-UHFFFAOYSA-N
XLogP2.39
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 145492952
4-[3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 58819854
4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 134431671
4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 23282348
4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 134295985
CID 69303460
CID 69303460
2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 57436565
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 121485207
[3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate
CID 175250541
2-butyl-5-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 54113577
2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 67237279
4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 134301261

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane?
The IUPAC name of 4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane (CID 159076123) is 4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane.
What is the SMILES notation for 4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane?
The canonical SMILES for 4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane is C.COCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1Cl.
What is the InChIKey of 4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane?
The InChIKey is WTMMQKVHOWPHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O5S.CH4/c1-10-13(17(23)21(2)20-10)16(22)11-6-7-12(27(4,24)25)15(14(11)18)19-8-5-9-26-3;/h6-7,19-20H,5,8-9H2,1-4H3;1H4.
What are the key properties of 4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane?
4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane has a molecular weight of 431.94 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane is sourced from PubChem (CID 159076123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).