[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone

C23H25N3O4S2 — CID 2208041

IUPAC[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)cc1
InChIInChI=1S/C23H25N3O4S2/c1-16-7-9-20(10-8-16)31-22-17(2)24-26(18(22)3)23(27)19-5-4-6-21(15-19)32(28,29)25-11-13-30-14-12-25/h4-10,15H,11-14H2,1-3H3
InChIKeyMSQHQLRHIBZTGO-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.67
Rot. Bonds5

About [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone

[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 2208041) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID2208041
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)cc1
InChIInChI=1S/C23H25N3O4S2/c1-16-7-9-20(10-8-16)31-22-17(2)24-26(18(22)3)23(27)19-5-4-6-21(15-19)32(28,29)25-11-13-30-14-12-25/h4-10,15H,11-14H2,1-3H3
InChIKeyMSQHQLRHIBZTGO-UHFFFAOYSA-N
XLogP3.67
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone (CID 2208041) is [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone is Cc1ccc(Sc2c(C)nn(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)cc1.
What is the InChIKey of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is MSQHQLRHIBZTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-16-7-9-20(10-8-16)31-22-17(2)24-26(18(22)3)23(27)19-5-4-6-21(15-19)32(28,29)25-11-13-30-14-12-25/h4-10,15H,11-14H2,1-3H3.
What are the key properties of [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 471.60 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 2208041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).