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

C42H58N6O12 — CID 118542242

IUPACtert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCN1N=C(c2ccccc2)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O.CN1N=C(c2ccccc2)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/2C21H29N3O6/c2*1-19(2,3)28-17(26)24(30-18(27)29-20(4,5)6)21(7)15(22-23(8)16(21)25)14-12-10-9-11-13-14/h2*9-13H,1-8H3
InChIKeyKEQCUOMETUFNMB-UHFFFAOYSA-N
MW838.96 g/mol
LogP7.45
Rot. Bonds4

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

tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 118542242) has the molecular formula C42H58N6O12 and a molecular weight of 838.96 g/mol. Its IUPAC name is tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
PubChem CID118542242
Molecular FormulaC42H58N6O12
Molecular Weight838.96 g/mol
Exact Mass838.41
IUPAC Nametert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCN1N=C(c2ccccc2)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O.CN1N=C(c2ccccc2)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/2C21H29N3O6/c2*1-19(2,3)28-17(26)24(30-18(27)29-20(4,5)6)21(7)15(22-23(8)16(21)25)14-12-10-9-11-13-14/h2*9-13H,1-8H3
InChIKeyKEQCUOMETUFNMB-UHFFFAOYSA-N
XLogP7.45
TPSA195.48 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.96
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

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
[[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 [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118538453
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
2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one
CID 118538602
4-amino-2,4-dimethyl-5-phenylpyrazol-3-one
CID 13014952
[[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
CID 118537919
4-bromo-2-methyl-4,5-diphenylpyrazol-3-one
CID 118538432

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 118542242) is tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CN1N=C(c2ccccc2)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O.CN1N=C(c2ccccc2)C(C)(N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is KEQCUOMETUFNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H29N3O6/c2*1-19(2,3)28-17(26)24(30-18(27)29-20(4,5)6)21(7)15(22-23(8)16(21)25)14-12-10-9-11-13-14/h2*9-13H,1-8H3.
What are the key properties of tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 838.96 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 118542242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).