5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one

C16H22ClN3O3S — CID 139931747

IUPAC5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one
SMILESCCC(CC)n1c(=O)c(-c2ccccc2Cl)c(N)n1S(=O)(=O)CC
InChIInChI=1S/C16H22ClN3O3S/c1-4-11(5-2)19-16(21)14(12-9-7-8-10-13(12)17)15(18)20(19)24(22,23)6-3/h7-11H,4-6,18H2,1-3H3
InChIKeyQUTLRPASPBMAJA-UHFFFAOYSA-N
MW371.89 g/mol
LogP3.11
Rot. Bonds6

About 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one

5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one (PubChem CID 139931747) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one.

Molecular Properties

Compound Name5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one
PubChem CID139931747
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Name5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one
SMILESCCC(CC)n1c(=O)c(-c2ccccc2Cl)c(N)n1S(=O)(=O)CC
InChIInChI=1S/C16H22ClN3O3S/c1-4-11(5-2)19-16(21)14(12-9-7-8-10-13(12)17)15(18)20(19)24(22,23)6-3/h7-11H,4-6,18H2,1-3H3
InChIKeyQUTLRPASPBMAJA-UHFFFAOYSA-N
XLogP3.11
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 53.11
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
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
5-Amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one
CID 54179043

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one?
The IUPAC name of 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one (CID 139931747) is 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one.
What is the SMILES notation for 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one?
The canonical SMILES for 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one is CCC(CC)n1c(=O)c(-c2ccccc2Cl)c(N)n1S(=O)(=O)CC.
What is the InChIKey of 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one?
The InChIKey is QUTLRPASPBMAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3S/c1-4-11(5-2)19-16(21)14(12-9-7-8-10-13(12)17)15(18)20(19)24(22,23)6-3/h7-11H,4-6,18H2,1-3H3.
What are the key properties of 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one?
5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one has a molecular weight of 371.89 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-pentan-3-ylpyrazol-3-one is sourced from PubChem (CID 139931747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).