tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C24H34N4O9S — CID 118537942

IUPACtert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCON=C(C)C1(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N(C)N=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H34N4O9S/c1-15(26-34-9)24(28(20(30)35-22(2,3)4)37-21(31)36-23(5,6)7)18(25-27(8)19(24)29)16-11-13-17(14-12-16)38(10,32)33/h11-14H,1-10H3
InChIKeyHVLIGMLISMVODW-UHFFFAOYSA-N
MW554.62 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 118537942) has the molecular formula C24H34N4O9S and a molecular weight of 554.62 g/mol. Its IUPAC name is tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
PubChem CID118537942
Molecular FormulaC24H34N4O9S
Molecular Weight554.62 g/mol
Exact Mass554.20
IUPAC Nametert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCON=C(C)C1(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N(C)N=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H34N4O9S/c1-15(26-34-9)24(28(20(30)35-22(2,3)4)37-21(31)36-23(5,6)7)18(25-27(8)19(24)29)16-11-13-17(14-12-16)38(10,32)33/h11-14H,1-10H3
InChIKeyHVLIGMLISMVODW-UHFFFAOYSA-N
XLogP3.13
TPSA153.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118542242
tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118538453
tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate
CID 177439808
tert-butyl [[3-(2-fluorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118538205
tert-butyl [[3-(2-chlorophenyl)-1,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118538542
tert-butyl [[4-methyl-3-(4-methylsulfinylphenyl)-5-oxo-1-propan-2-ylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118538220
tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate
CID 118538468
tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate
CID 118538337
tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate
CID 129057197
[[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
CID 129057186
N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
CID 159904412
[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate
CID 102253744

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 118537942) is tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CON=C(C)C1(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N(C)N=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is HVLIGMLISMVODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O9S/c1-15(26-34-9)24(28(20(30)35-22(2,3)4)37-21(31)36-23(5,6)7)18(25-27(8)19(24)29)16-11-13-17(14-12-16)38(10,32)33/h11-14H,1-10H3.
What are the key properties of tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 554.62 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 118537942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).