4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C18H24FN3O5S — CID 145492948

IUPAC4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCCOCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1F
InChIInChI=1S/C18H24FN3O5S/c1-5-27-10-6-9-20-16-13(28(4,25)26)8-7-12(15(16)19)17(23)14-11(2)21-22(3)18(14)24/h7-8,20-21H,5-6,9-10H2,1-4H3
InChIKeyUSBSDIUYINEVKO-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.63
Rot. Bonds9

About 4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 145492948) has the molecular formula C18H24FN3O5S and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID145492948
Molecular FormulaC18H24FN3O5S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC Name4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCCOCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1F
InChIInChI=1S/C18H24FN3O5S/c1-5-27-10-6-9-20-16-13(28(4,25)26)8-7-12(15(16)19)17(23)14-11(2)21-22(3)18(14)24/h7-8,20-21H,5-6,9-10H2,1-4H3
InChIKeyUSBSDIUYINEVKO-UHFFFAOYSA-N
XLogP1.63
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.63
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

N-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenyl]-2,2,2-trifluoroacetamide
CID 87677979
2,2,2-trifluoro-N-[2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]acetamide
CID 87678603
4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 145492949
4-[3-[amino(cyclopropylmethyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 145492951
4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 145492952
4-(3-amino-2-fluoro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 145492953
4-[3-(cyclopropylmethylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
CID 145492954
4-[3-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 145492962
5-cyclopropyl-4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 11524617
4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 11614705
4-[3-(2-methoxyethylamino)-2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 18439585
4-[3-(2-ethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
CID 25022361

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 145492948) is 4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one is CCOCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1F.
What is the InChIKey of 4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is USBSDIUYINEVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O5S/c1-5-27-10-6-9-20-16-13(28(4,25)26)8-7-12(15(16)19)17(23)14-11(2)21-22(3)18(14)24/h7-8,20-21H,5-6,9-10H2,1-4H3.
What are the key properties of 4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 413.47 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethoxypropylamino)-2-fluoro-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 145492948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).