4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one

C20H19ClN2O5S — CID 15132923

IUPAC4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCc3ccccc3)c2Cl)c1=O
InChIInChI=1S/C20H19ClN2O5S/c1-3-23-20(25)15(11-22-23)18(24)14-9-10-16(29(2,26)27)19(17(14)21)28-12-13-7-5-4-6-8-13/h4-11,22H,3,12H2,1-2H3
InChIKeyHPODYYDYQOFBEG-UHFFFAOYSA-N
MW434.90 g/mol
LogP3.06
Rot. Bonds7

About 4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one

4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one (PubChem CID 15132923) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is 4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one
PubChem CID15132923
Molecular FormulaC20H19ClN2O5S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Name4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCc3ccccc3)c2Cl)c1=O
InChIInChI=1S/C20H19ClN2O5S/c1-3-23-20(25)15(11-22-23)18(24)14-9-10-16(29(2,26)27)19(17(14)21)28-12-13-7-5-4-6-8-13/h4-11,22H,3,12H2,1-2H3
InChIKeyHPODYYDYQOFBEG-UHFFFAOYSA-N
XLogP3.06
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one (CID 15132923) is 4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCc3ccccc3)c2Cl)c1=O.
What is the InChIKey of 4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one?
The InChIKey is HPODYYDYQOFBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c1-3-23-20(25)15(11-22-23)18(24)14-9-10-16(29(2,26)27)19(17(14)21)28-12-13-7-5-4-6-8-13/h4-11,22H,3,12H2,1-2H3.
What are the key properties of 4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one?
4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one has a molecular weight of 434.90 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 15132923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).