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

C16H19N3O4S — CID 67157903

IUPAC2-methyl-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(C)c2=O)c1C
InChIInChI=1S/C16H19N3O4S/c1-5-8-17-14-10(2)11(6-7-13(14)24(4,22)23)15(20)12-9-18-19(3)16(12)21/h5-7,9,17-18H,1,8H2,2-4H3
InChIKeyXACBQXVKIKXNKR-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.25
Rot. Bonds6

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

2-methyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one (PubChem CID 67157903) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one
PubChem CID67157903
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-methyl-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(C)c2=O)c1C
InChIInChI=1S/C16H19N3O4S/c1-5-8-17-14-10(2)11(6-7-13(14)24(4,22)23)15(20)12-9-18-19(3)16(12)21/h5-7,9,17-18H,1,8H2,2-4H3
InChIKeyXACBQXVKIKXNKR-UHFFFAOYSA-N
XLogP1.25
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.25
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-methyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one (CID 67157903) is 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-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(C)c2=O)c1C.
What is the InChIKey of 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one?
The InChIKey is XACBQXVKIKXNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-5-8-17-14-10(2)11(6-7-13(14)24(4,22)23)15(20)12-9-18-19(3)16(12)21/h5-7,9,17-18H,1,8H2,2-4H3.
What are the key properties of 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one?
2-methyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one has a molecular weight of 349.41 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 67157903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).