[4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate

C19H25N3O6S — CID 54013122

IUPAC[4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate
SMILESCOc1c(C(=O)c2c(C)nn(C)c2OC(=O)N(C)C)cc(C)c(S(C)(=O)=O)c1C
InChIInChI=1S/C19H25N3O6S/c1-10-9-13(16(27-7)11(2)17(10)29(8,25)26)15(23)14-12(3)20-22(6)18(14)28-19(24)21(4)5/h9H,1-8H3
InChIKeyKTTMGPBXJILFRQ-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.05
Rot. Bonds5

About [4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate

[4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate (PubChem CID 54013122) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is [4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate
PubChem CID54013122
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name[4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate
SMILESCOc1c(C(=O)c2c(C)nn(C)c2OC(=O)N(C)C)cc(C)c(S(C)(=O)=O)c1C
InChIInChI=1S/C19H25N3O6S/c1-10-9-13(16(27-7)11(2)17(10)29(8,25)26)15(23)14-12(3)20-22(6)18(14)28-19(24)21(4)5/h9H,1-8H3
InChIKeyKTTMGPBXJILFRQ-UHFFFAOYSA-N
XLogP2.05
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate
CID 54133401
[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] benzoate
CID 54515593
[1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate
CID 59125838
2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone
CID 54056645
[5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54182814
2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
CID 54458052
[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate
CID 12912180
bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate
CID 13002616
[5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54513101
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
CID 12912181
[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate
CID 54466990
[1,3-dimethyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] methanesulfonate
CID 59961836

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate (CID 54013122) is [4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate is COc1c(C(=O)c2c(C)nn(C)c2OC(=O)N(C)C)cc(C)c(S(C)(=O)=O)c1C.
What is the InChIKey of [4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate?
The InChIKey is KTTMGPBXJILFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-10-9-13(16(27-7)11(2)17(10)29(8,25)26)15(23)14-12(3)20-22(6)18(14)28-19(24)21(4)5/h9H,1-8H3.
What are the key properties of [4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate?
[4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate has a molecular weight of 423.49 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 54013122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).