tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C22H31N3O8S — CID 118538453

IUPACtert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCC1=NN(c2ccc(S(C)(=O)=O)cc2)C(=O)C1(C)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O8S/c1-14-22(8,17(26)24(23-14)15-10-12-16(13-11-15)34(9,29)30)25(18(27)31-20(2,3)4)33-19(28)32-21(5,6)7/h10-13H,1-9H3
InChIKeyHVZIYRYHSZWDSR-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 118538453) has the molecular formula C22H31N3O8S and a molecular weight of 497.57 g/mol. Its IUPAC name is tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
PubChem CID118538453
Molecular FormulaC22H31N3O8S
Molecular Weight497.57 g/mol
Exact Mass497.18
IUPAC Nametert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCC1=NN(c2ccc(S(C)(=O)=O)cc2)C(=O)C1(C)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O8S/c1-14-22(8,17(26)24(23-14)15-10-12-16(13-11-15)34(9,29)30)25(18(27)31-20(2,3)4)33-19(28)32-21(5,6)7/h10-13H,1-9H3
InChIKeyHVZIYRYHSZWDSR-UHFFFAOYSA-N
XLogP3.68
TPSA131.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
CID 129057186
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
tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118542242
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-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate
CID 140883259
4-(3,4,4-trimethyl-5-oxopyrazol-1-yl)benzoic acid
CID 134090412
[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate
CID 102253744
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
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
tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate
CID 118538468

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 118538453) is tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CC1=NN(c2ccc(S(C)(=O)=O)cc2)C(=O)C1(C)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is HVZIYRYHSZWDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O8S/c1-14-22(8,17(26)24(23-14)15-10-12-16(13-11-15)34(9,29)30)25(18(27)31-20(2,3)4)33-19(28)32-21(5,6)7/h10-13H,1-9H3.
What are the key properties of tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 497.57 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 118538453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).