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

C17H23N3O4S — CID 57436564

IUPAC2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(NC(C)C)c2C)c1=O
InChIInChI=1S/C17H23N3O4S/c1-6-20-17(22)13(9-18-20)16(21)12-7-8-14(25(5,23)24)15(11(12)4)19-10(2)3/h7-10,18-19H,6H2,1-5H3
InChIKeySMPHQHOZTSCLCO-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.96
Rot. Bonds6

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

2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one (PubChem CID 57436564) 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-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one
PubChem CID57436564
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(NC(C)C)c2C)c1=O
InChIInChI=1S/C17H23N3O4S/c1-6-20-17(22)13(9-18-20)16(21)12-7-8-14(25(5,23)24)15(11(12)4)19-10(2)3/h7-10,18-19H,6H2,1-5H3
InChIKeySMPHQHOZTSCLCO-UHFFFAOYSA-N
XLogP1.96
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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

Analyze 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-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 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one (CID 57436564) is 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(NC(C)C)c2C)c1=O.
What is the InChIKey of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one?
The InChIKey is SMPHQHOZTSCLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-6-20-17(22)13(9-18-20)16(21)12-7-8-14(25(5,23)24)15(11(12)4)19-10(2)3/h7-10,18-19H,6H2,1-5H3.
What are the key properties of 2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[2-methyl-4-methylsulfonyl-3-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one has a molecular weight of 365.46 g/mol, XLogP of 1.96, 6 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-(propan-2-ylamino)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 57436564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).