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

C21H28BrN3O6 — CID 129057186

IUPAC[[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)C1(C)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28BrN3O6/c1-13-21(8,16(26)24(23-13)15-11-9-14(22)10-12-15)25(17(27)29-19(2,3)4)31-18(28)30-20(5,6)7/h9-12H,1-8H3
InChIKeyPSUCSNURJRRNTR-UHFFFAOYSA-N
MW498.37 g/mol
LogP5.03
Rot. Bonds2

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

[[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate (PubChem CID 129057186) has the molecular formula C21H28BrN3O6 and a molecular weight of 498.37 g/mol. Its IUPAC name is [[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate.

Molecular Properties

Compound Name[[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
PubChem CID129057186
Molecular FormulaC21H28BrN3O6
Molecular Weight498.37 g/mol
Exact Mass497.12
IUPAC Name[[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)C1(C)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28BrN3O6/c1-13-21(8,16(26)24(23-13)15-11-9-14(22)10-12-15)25(17(27)29-19(2,3)4)31-18(28)30-20(5,6)7/h9-12H,1-8H3
InChIKeyPSUCSNURJRRNTR-UHFFFAOYSA-N
XLogP5.03
TPSA97.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118538453
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
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 3-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 118060458
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
3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione
CID 155550043

Frequently Asked Questions

What is the IUPAC name of [[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate?
The IUPAC name of [[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate (CID 129057186) is [[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate.
What is the SMILES notation for [[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate?
The canonical SMILES for [[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate is CC1=NN(c2ccc(Br)cc2)C(=O)C1(C)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of [[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate?
The InChIKey is PSUCSNURJRRNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O6/c1-13-21(8,16(26)24(23-13)15-11-9-14(22)10-12-15)25(17(27)29-19(2,3)4)31-18(28)30-20(5,6)7/h9-12H,1-8H3.
What are the key properties of [[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate?
[[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate has a molecular weight of 498.37 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate is sourced from PubChem (CID 129057186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).