5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one

C17H21N3O2S — CID 95967740

IUPAC5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C(=O)N3CCS[C@H](C)[C@H]3C)cc2=O)cc1
InChIInChI=1S/C17H21N3O2S/c1-11-4-6-14(7-5-11)20-16(21)10-15(18-20)17(22)19-8-9-23-13(3)12(19)2/h4-7,10,12-13,18H,8-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyBPGQOUYFRJWEND-CHWSQXEVSA-N
MW331.44 g/mol
LogP2.44
Rot. Bonds2

About 5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one

5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 95967740) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
PubChem CID95967740
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C(=O)N3CCS[C@H](C)[C@H]3C)cc2=O)cc1
InChIInChI=1S/C17H21N3O2S/c1-11-4-6-14(7-5-11)20-16(21)10-15(18-20)17(22)19-8-9-23-13(3)12(19)2/h4-7,10,12-13,18H,8-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyBPGQOUYFRJWEND-CHWSQXEVSA-N
XLogP2.44
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one (CID 95967740) is 5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C(=O)N3CCS[C@H](C)[C@H]3C)cc2=O)cc1.
What is the InChIKey of 5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is BPGQOUYFRJWEND-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-4-6-14(7-5-11)20-16(21)10-15(18-20)17(22)19-8-9-23-13(3)12(19)2/h4-7,10,12-13,18H,8-9H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of 5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one?
5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 331.44 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-2,3-dimethylthiomorpholine-4-carbonyl]-2-(4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 95967740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).