2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone

C23H25N3O2S — CID 51728016

IUPAC2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CSCc2cn(-c3ccccc3)nc2-c2ccccc2)CCO1
InChIInChI=1S/C23H25N3O2S/c1-18-14-25(12-13-28-18)22(27)17-29-16-20-15-26(21-10-6-3-7-11-21)24-23(20)19-8-4-2-5-9-19/h2-11,15,18H,12-14,16-17H2,1H3/t18-/m1/s1
InChIKeyOFBIHVDFNDAXGB-GOSISDBHSA-N
MW407.54 g/mol
LogP4.02
Rot. Bonds6

About 2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone

2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone (PubChem CID 51728016) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone
PubChem CID51728016
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CSCc2cn(-c3ccccc3)nc2-c2ccccc2)CCO1
InChIInChI=1S/C23H25N3O2S/c1-18-14-25(12-13-28-18)22(27)17-29-16-20-15-26(21-10-6-3-7-11-21)24-23(20)19-8-4-2-5-9-19/h2-11,15,18H,12-14,16-17H2,1H3/t18-/m1/s1
InChIKeyOFBIHVDFNDAXGB-GOSISDBHSA-N
XLogP4.02
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone (CID 51728016) is 2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone is C[C@@H]1CN(C(=O)CSCc2cn(-c3ccccc3)nc2-c2ccccc2)CCO1.
What is the InChIKey of 2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone?
The InChIKey is OFBIHVDFNDAXGB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-18-14-25(12-13-28-18)22(27)17-29-16-20-15-26(21-10-6-3-7-11-21)24-23(20)19-8-4-2-5-9-19/h2-11,15,18H,12-14,16-17H2,1H3/t18-/m1/s1.
What are the key properties of 2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone?
2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone has a molecular weight of 407.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone is sourced from PubChem (CID 51728016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).