4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

C18H25N3O4S — CID 67197691

IUPAC4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(CC)c2=O)c1C
InChIInChI=1S/C18H25N3O4S/c1-5-7-10-19-16-12(3)13(8-9-15(16)26(4,24)25)17(22)14-11-20-21(6-2)18(14)23/h8-9,11,19-20H,5-7,10H2,1-4H3
InChIKeyMNOZOKGQYGPPBJ-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.35
Rot. Bonds8

About 4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 67197691) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID67197691
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(CC)c2=O)c1C
InChIInChI=1S/C18H25N3O4S/c1-5-7-10-19-16-12(3)13(8-9-15(16)26(4,24)25)17(22)14-11-20-21(6-2)18(14)23/h8-9,11,19-20H,5-7,10H2,1-4H3
InChIKeyMNOZOKGQYGPPBJ-UHFFFAOYSA-N
XLogP2.35
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (CID 67197691) is 4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is CCCCNc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(CC)c2=O)c1C.
What is the InChIKey of 4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is MNOZOKGQYGPPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-5-7-10-19-16-12(3)13(8-9-15(16)26(4,24)25)17(22)14-11-20-21(6-2)18(14)23/h8-9,11,19-20H,5-7,10H2,1-4H3.
What are the key properties of 4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 379.48 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(butylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 67197691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).