3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine

C28H32N8O4 — CID 135475703

IUPAC3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine
SMILESCC(C)(C)c1cc(N2CNc3c(c(C(C)(C)C)nn3-c3ccc([N+](=O)[O-])cc3)C2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C28H32N8O4/c1-27(2,3)23-15-24(33(30-23)18-7-11-20(12-8-18)35(37)38)32-16-22-25(28(4,5)6)31-34(26(22)29-17-32)19-9-13-21(14-10-19)36(39)40/h7-15,29H,16-17H2,1-6H3
InChIKeyWRMKDASGSKRVEV-UHFFFAOYSA-N
MW544.62 g/mol
LogP5.86
Rot. Bonds5

About 3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine

3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine (PubChem CID 135475703) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is 3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine
PubChem CID135475703
Molecular FormulaC28H32N8O4
Molecular Weight544.62 g/mol
Exact Mass544.25
IUPAC Name3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine
SMILESCC(C)(C)c1cc(N2CNc3c(c(C(C)(C)C)nn3-c3ccc([N+](=O)[O-])cc3)C2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C28H32N8O4/c1-27(2,3)23-15-24(33(30-23)18-7-11-20(12-8-18)35(37)38)32-16-22-25(28(4,5)6)31-34(26(22)29-17-32)19-9-13-21(14-10-19)36(39)40/h7-15,29H,16-17H2,1-6H3
InChIKeyWRMKDASGSKRVEV-UHFFFAOYSA-N
XLogP5.86
TPSA137.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

5,12-ditert-butyl-3,10-bis(4-nitrophenyl)-1,3,4,8,10,11-hexazatetracyclo[6.6.1.02,6.09,13]pentadeca-2(6),4,9(13),11-tetraene
CID 10875368
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730471
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide
CID 1062095
1-(4-nitrophenyl)-3-pentan-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4618149
1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 42730474
3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3933270
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4541174
3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4602513
5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 66020715
1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 10780621
3-(3-chlorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4019238
3-(2,6-dichlorophenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3932707

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine (CID 135475703) is 3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine is CC(C)(C)c1cc(N2CNc3c(c(C(C)(C)C)nn3-c3ccc([N+](=O)[O-])cc3)C2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine?
The InChIKey is WRMKDASGSKRVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O4/c1-27(2,3)23-15-24(33(30-23)18-7-11-20(12-8-18)35(37)38)32-16-22-25(28(4,5)6)31-34(26(22)29-17-32)19-9-13-21(14-10-19)36(39)40/h7-15,29H,16-17H2,1-6H3.
What are the key properties of 3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine?
3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine has a molecular weight of 544.62 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-1-(4-nitrophenyl)-6,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 135475703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).