2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one

C17H23N3O4S — CID 67197717

IUPAC2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one
SMILESCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(CC)c2=O)c1C
InChIInChI=1S/C17H23N3O4S/c1-5-9-18-15-11(3)12(7-8-14(15)25(4,23)24)16(21)13-10-19-20(6-2)17(13)22/h7-8,10,18-19H,5-6,9H2,1-4H3
InChIKeyOAAWSSXQYPVXLV-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.96
Rot. Bonds7

About 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one

2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one (PubChem CID 67197717) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one
PubChem CID67197717
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one
SMILESCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(CC)c2=O)c1C
InChIInChI=1S/C17H23N3O4S/c1-5-9-18-15-11(3)12(7-8-14(15)25(4,23)24)16(21)13-10-19-20(6-2)17(13)22/h7-8,10,18-19H,5-6,9H2,1-4H3
InChIKeyOAAWSSXQYPVXLV-UHFFFAOYSA-N
XLogP1.96
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one (CID 67197717) is 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one is CCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(CC)c2=O)c1C.
What is the InChIKey of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one?
The InChIKey is OAAWSSXQYPVXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-5-9-18-15-11(3)12(7-8-14(15)25(4,23)24)16(21)13-10-19-20(6-2)17(13)22/h7-8,10,18-19H,5-6,9H2,1-4H3.
What are the key properties of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one has a molecular weight of 365.46 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propylamino)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 67197717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).