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

C17H21N3O4S — CID 67196657

IUPAC2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one
SMILESC=CCNc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(CC)c2=O)c1C
InChIInChI=1S/C17H21N3O4S/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/h5,7-8,10,18-19H,1,6,9H2,2-4H3
InChIKeyZBBWGCYCXLBDGD-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.74
Rot. Bonds7

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

2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one (PubChem CID 67196657) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one
PubChem CID67196657
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one
SMILESC=CCNc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(CC)c2=O)c1C
InChIInChI=1S/C17H21N3O4S/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/h5,7-8,10,18-19H,1,6,9H2,2-4H3
InChIKeyZBBWGCYCXLBDGD-UHFFFAOYSA-N
XLogP1.74
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one (CID 67196657) is 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one is C=CCNc1c(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-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one?
The InChIKey is ZBBWGCYCXLBDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/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/h5,7-8,10,18-19H,1,6,9H2,2-4H3.
What are the key properties of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one has a molecular weight of 363.44 g/mol, XLogP of 1.74, 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-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 67196657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).