tert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C21H24BrN7O4 — CID 175580816

IUPACtert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(Br)nn2-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24BrN7O4/c1-13-11-26(20(30)33-21(2,3)4)8-9-27(13)18-16-17(22)25-28(19(16)24-12-23-18)14-6-5-7-15(10-14)29(31)32/h5-7,10,12-13H,8-9,11H2,1-4H3
InChIKeyZVASDBSNIXPZQT-UHFFFAOYSA-N
MW518.37 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 175580816) has the molecular formula C21H24BrN7O4 and a molecular weight of 518.37 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID175580816
Molecular FormulaC21H24BrN7O4
Molecular Weight518.37 g/mol
Exact Mass517.11
IUPAC Nametert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(Br)nn2-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24BrN7O4/c1-13-11-26(20(30)33-21(2,3)4)8-9-27(13)18-16-17(22)25-28(19(16)24-12-23-18)14-6-5-7-15(10-14)29(31)32/h5-7,10,12-13H,8-9,11H2,1-4H3
InChIKeyZVASDBSNIXPZQT-UHFFFAOYSA-N
XLogP3.93
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125616
tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125457
tert-butyl (3S)-4-[7-(3-chlorophenyl)-5-pyrimidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125529
tert-butyl (3S)-4-[7-(3-fluorophenyl)-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125543
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 178116417
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl (3S)-4-[5-cyclopropyl-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125505
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 177125758
tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 170570163

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 175580816) is tert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(Br)nn2-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is ZVASDBSNIXPZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN7O4/c1-13-11-26(20(30)33-21(2,3)4)8-9-27(13)18-16-17(22)25-28(19(16)24-12-23-18)14-6-5-7-15(10-14)29(31)32/h5-7,10,12-13H,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 518.37 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-bromo-1-(3-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175580816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).