5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one

C15H20ClN3O3S — CID 139931798

IUPAC5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one
SMILESCCC(C)n1c(=O)c(-c2ccccc2Cl)c(N)n1S(=O)(=O)CC
InChIInChI=1S/C15H20ClN3O3S/c1-4-10(3)18-15(20)13(11-8-6-7-9-12(11)16)14(17)19(18)23(21,22)5-2/h6-10H,4-5,17H2,1-3H3
InChIKeyHQDZQMFSTRKKEA-UHFFFAOYSA-N
MW357.86 g/mol
LogP2.72
Rot. Bonds5

About 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one

5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one (PubChem CID 139931798) has the molecular formula C15H20ClN3O3S and a molecular weight of 357.86 g/mol. Its IUPAC name is 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one
PubChem CID139931798
Molecular FormulaC15H20ClN3O3S
Molecular Weight357.86 g/mol
Exact Mass357.09
IUPAC Name5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one
SMILESCCC(C)n1c(=O)c(-c2ccccc2Cl)c(N)n1S(=O)(=O)CC
InChIInChI=1S/C15H20ClN3O3S/c1-4-10(3)18-15(20)13(11-8-6-7-9-12(11)16)14(17)19(18)23(21,22)5-2/h6-10H,4-5,17H2,1-3H3
InChIKeyHQDZQMFSTRKKEA-UHFFFAOYSA-N
XLogP2.72
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chlorobenzyl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-ol
CID 52995601
2-(2-chloro-6-fluorophenyl)-N-{2-[(propan-2-yl)sulfamoyl]ethyl}acetamide
CID 121539512
1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-methylmethanesulfonamide
CID 71977394
1-[(2S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-methylmethanesulfonamide
CID 97593450
1-[(2R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-methylmethanesulfonamide
CID 97593451
5-Amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one
CID 10991487
5-amino-4-(2,6-dichlorophenyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 15544994
S-prop-2-enyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
CID 23118727
S-methyl 5-amino-2-butan-2-yl-4-(2,6-dichlorophenyl)-3-oxopyrazole-1-carbothioate
CID 23118733
S-prop-2-enyl 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-3-oxopyrazole-1-carbothioate
CID 23118735
S-methyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
CID 23118742
S-ethyl 5-amino-4-(2,6-dichlorophenyl)-3-oxo-2-propan-2-ylpyrazole-1-carbothioate
CID 23118744

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one?
The IUPAC name of 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one (CID 139931798) is 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one.
What is the SMILES notation for 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one?
The canonical SMILES for 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one is CCC(C)n1c(=O)c(-c2ccccc2Cl)c(N)n1S(=O)(=O)CC.
What is the InChIKey of 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one?
The InChIKey is HQDZQMFSTRKKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3S/c1-4-10(3)18-15(20)13(11-8-6-7-9-12(11)16)14(17)19(18)23(21,22)5-2/h6-10H,4-5,17H2,1-3H3.
What are the key properties of 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one?
5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one has a molecular weight of 357.86 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-butan-2-yl-4-(2-chlorophenyl)-1-ethylsulfonylpyrazol-3-one is sourced from PubChem (CID 139931798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).