4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C16H20FN3O4S — CID 145492949

IUPAC4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(NC(C)C)c1F
InChIInChI=1S/C16H20FN3O4S/c1-8(2)18-14-11(25(5,23)24)7-6-10(13(14)17)15(21)12-9(3)19-20(4)16(12)22/h6-8,18-19H,1-5H3
InChIKeyUNRFIIDKHMVKSY-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.62
Rot. Bonds5

About 4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 145492949) has the molecular formula C16H20FN3O4S and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID145492949
Molecular FormulaC16H20FN3O4S
Molecular Weight369.42 g/mol
Exact Mass369.12
IUPAC Name4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(NC(C)C)c1F
InChIInChI=1S/C16H20FN3O4S/c1-8(2)18-14-11(25(5,23)24)7-6-10(13(14)17)15(21)12-9(3)19-20(4)16(12)22/h6-8,18-19H,1-5H3
InChIKeyUNRFIIDKHMVKSY-UHFFFAOYSA-N
XLogP1.62
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 145492949) is 4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(NC(C)C)c1F.
What is the InChIKey of 4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is UNRFIIDKHMVKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4S/c1-8(2)18-14-11(25(5,23)24)7-6-10(13(14)17)15(21)12-9(3)19-20(4)16(12)22/h6-8,18-19H,1-5H3.
What are the key properties of 4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 369.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 145492949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).