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

C14H18ClN3O3S — CID 139931796

IUPAC5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-propan-2-ylpyrazol-3-one
SMILESCCS(=O)(=O)n1c(N)c(-c2ccccc2Cl)c(=O)n1C(C)C
InChIInChI=1S/C14H18ClN3O3S/c1-4-22(20,21)18-13(16)12(14(19)17(18)9(2)3)10-7-5-6-8-11(10)15/h5-9H,4,16H2,1-3H3
InChIKeyOITVEGFYQGMJTN-UHFFFAOYSA-N
MW343.84 g/mol
LogP2.33
Rot. Bonds4

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

5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-propan-2-ylpyrazol-3-one (PubChem CID 139931796) has the molecular formula C14H18ClN3O3S and a molecular weight of 343.84 g/mol. Its IUPAC name is 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-propan-2-ylpyrazol-3-one
PubChem CID139931796
Molecular FormulaC14H18ClN3O3S
Molecular Weight343.84 g/mol
Exact Mass343.08
IUPAC Name5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-propan-2-ylpyrazol-3-one
SMILESCCS(=O)(=O)n1c(N)c(-c2ccccc2Cl)c(=O)n1C(C)C
InChIInChI=1S/C14H18ClN3O3S/c1-4-22(20,21)18-13(16)12(14(19)17(18)9(2)3)10-7-5-6-8-11(10)15/h5-9H,4,16H2,1-3H3
InChIKeyOITVEGFYQGMJTN-UHFFFAOYSA-N
XLogP2.33
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-propan-2-ylpyrazol-3-one?
The IUPAC name of 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-propan-2-ylpyrazol-3-one (CID 139931796) is 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-propan-2-ylpyrazol-3-one?
The canonical SMILES for 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-propan-2-ylpyrazol-3-one is CCS(=O)(=O)n1c(N)c(-c2ccccc2Cl)c(=O)n1C(C)C.
What is the InChIKey of 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-propan-2-ylpyrazol-3-one?
The InChIKey is OITVEGFYQGMJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3S/c1-4-22(20,21)18-13(16)12(14(19)17(18)9(2)3)10-7-5-6-8-11(10)15/h5-9H,4,16H2,1-3H3.
What are the key properties of 5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-propan-2-ylpyrazol-3-one?
5-amino-4-(2-chlorophenyl)-1-ethylsulfonyl-2-propan-2-ylpyrazol-3-one has a molecular weight of 343.84 g/mol, XLogP of 2.33, 4 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-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 139931796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).