4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one

C19H21ClF3N3O6S — CID 11272221

IUPAC4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOC(OCC(F)(F)F)C3)c2Cl)c1=O
InChIInChI=1S/C19H21ClF3N3O6S/c1-3-26-18(28)12(8-24-26)17(27)11-4-5-13(33(2,29)30)16(15(11)20)25-6-7-31-14(9-25)32-10-19(21,22)23/h4-5,8,14,24H,3,6-7,9-10H2,1-2H3
InChIKeyKPTHNEYJPCZRMN-UHFFFAOYSA-N
MW511.91 g/mol
LogP2.23
Rot. Bonds7

About 4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one

4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 11272221) has the molecular formula C19H21ClF3N3O6S and a molecular weight of 511.91 g/mol. Its IUPAC name is 4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID11272221
Molecular FormulaC19H21ClF3N3O6S
Molecular Weight511.91 g/mol
Exact Mass511.08
IUPAC Name4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOC(OCC(F)(F)F)C3)c2Cl)c1=O
InChIInChI=1S/C19H21ClF3N3O6S/c1-3-26-18(28)12(8-24-26)17(27)11-4-5-13(33(2,29)30)16(15(11)20)25-6-7-31-14(9-25)32-10-19(21,22)23/h4-5,8,14,24H,3,6-7,9-10H2,1-2H3
InChIKeyKPTHNEYJPCZRMN-UHFFFAOYSA-N
XLogP2.23
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.91
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one (CID 11272221) is 4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCOC(OCC(F)(F)F)C3)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is KPTHNEYJPCZRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O6S/c1-3-26-18(28)12(8-24-26)17(27)11-4-5-13(33(2,29)30)16(15(11)20)25-6-7-31-14(9-25)32-10-19(21,22)23/h4-5,8,14,24H,3,6-7,9-10H2,1-2H3.
What are the key properties of 4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 511.91 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-methylsulfonyl-3-[2-(2,2,2-trifluoroethoxy)morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 11272221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).