[1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate

C22H29N3O5S — CID 59125838

IUPAC[1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OC(=O)N(C)C)c(C)c2c1S(=O)(=O)CCC2(C)C
InChIInChI=1S/C22H29N3O5S/c1-12-11-15(13(2)17-19(12)31(28,29)10-9-22(17,4)5)18(26)16-14(3)23-25(8)20(16)30-21(27)24(6)7/h11H,9-10H2,1-8H3
InChIKeyYCVKSSVUNJIEER-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.09
Rot. Bonds3

About [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate

[1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate (PubChem CID 59125838) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate
PubChem CID59125838
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name[1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OC(=O)N(C)C)c(C)c2c1S(=O)(=O)CCC2(C)C
InChIInChI=1S/C22H29N3O5S/c1-12-11-15(13(2)17-19(12)31(28,29)10-9-22(17,4)5)18(26)16-14(3)23-25(8)20(16)30-21(27)24(6)7/h11H,9-10H2,1-8H3
InChIKeyYCVKSSVUNJIEER-UHFFFAOYSA-N
XLogP3.09
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate with MolForge

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Related Compounds

[4-(8-Fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate
CID 53650057
[3-Methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53781695
[1-Butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53839962
[4-(8-Fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] propane-1-sulfonate
CID 53881668
[1,3-Dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] 4-(trifluoromethyl)benzoate
CID 53941236
[1,3-Dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 53986853
[3-Methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate
CID 54137008
[4-(8-Fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] cyclohexanecarboxylate
CID 54209942
[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] N,N-dimethylcarbamate
CID 54345021
[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] N,N-dimethylcarbamate
CID 54451419
[1-Ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 54464100
[1,3-Dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 54506945

Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate?
The IUPAC name of [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) is [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate?
The canonical SMILES for [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate is Cc1cc(C(=O)c2c(C)nn(C)c2OC(=O)N(C)C)c(C)c2c1S(=O)(=O)CCC2(C)C.
What is the InChIKey of [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate?
The InChIKey is YCVKSSVUNJIEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-12-11-15(13(2)17-19(12)31(28,29)10-9-22(17,4)5)18(26)16-14(3)23-25(8)20(16)30-21(27)24(6)7/h11H,9-10H2,1-8H3.
What are the key properties of [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate?
[1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate has a molecular weight of 447.56 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 59125838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).