1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one

C16H21N3OS — CID 2818770

IUPAC1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one
SMILESCc1c(CN2CCSCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H21N3OS/c1-13-15(12-18-8-10-21-11-9-18)16(20)19(17(13)2)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
InChIKeyQZFZXGCUOYQPFG-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.03
Rot. Bonds3

About 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one

1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one (PubChem CID 2818770) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one
PubChem CID2818770
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one
SMILESCc1c(CN2CCSCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H21N3OS/c1-13-15(12-18-8-10-21-11-9-18)16(20)19(17(13)2)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
InChIKeyQZFZXGCUOYQPFG-UHFFFAOYSA-N
XLogP2.03
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one (CID 2818770) is 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one is Cc1c(CN2CCSCC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one?
The InChIKey is QZFZXGCUOYQPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-15(12-18-8-10-21-11-9-18)16(20)19(17(13)2)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3.
What are the key properties of 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one has a molecular weight of 303.43 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)pyrazol-3-one is sourced from PubChem (CID 2818770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).