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

C17H22FN3O5S — CID 145492952

IUPAC4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1F
InChIInChI=1S/C17H22FN3O5S/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
InChIKeyPDUPCXJPRDAFCV-UHFFFAOYSA-N
MW399.44 g/mol
LogP1.24
Rot. Bonds8

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

4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 145492952) has the molecular formula C17H22FN3O5S and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID145492952
Molecular FormulaC17H22FN3O5S
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCOCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1F
InChIInChI=1S/C17H22FN3O5S/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
InChIKeyPDUPCXJPRDAFCV-UHFFFAOYSA-N
XLogP1.24
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 145492952) is 4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one is COCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1F.
What is the InChIKey of 4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is PDUPCXJPRDAFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O5S/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.
What are the key properties of 4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 399.44 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 145492952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).