N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine

C33H44N8O4 — CID 89283886

IUPACN,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine
SMILESCn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCC(C)(C)CNc2ccc([N+](=O)[O-])cc2-c2nn(C)cc2C(C)(C)C)n1
InChIInChI=1S/C33H44N8O4/c1-31(2,3)25-17-38(9)36-29(25)23-15-21(40(42)43)11-13-27(23)34-19-33(7,8)20-35-28-14-12-22(41(44)45)16-24(28)30-26(32(4,5)6)18-39(10)37-30/h11-18,34-35H,19-20H2,1-10H3
InChIKeyJUIFMEIFWWOQFO-UHFFFAOYSA-N
MW616.77 g/mol
LogP7.45
Rot. Bonds10

About N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine

N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine (PubChem CID 89283886) has the molecular formula C33H44N8O4 and a molecular weight of 616.77 g/mol. Its IUPAC name is N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine
PubChem CID89283886
Molecular FormulaC33H44N8O4
Molecular Weight616.77 g/mol
Exact Mass616.35
IUPAC NameN,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine
SMILESCn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCC(C)(C)CNc2ccc([N+](=O)[O-])cc2-c2nn(C)cc2C(C)(C)C)n1
InChIInChI=1S/C33H44N8O4/c1-31(2,3)25-17-38(9)36-29(25)23-15-21(40(42)43)11-13-27(23)34-19-33(7,8)20-35-28-14-12-22(41(44)45)16-24(28)30-26(32(4,5)6)18-39(10)37-30/h11-18,34-35H,19-20H2,1-10H3
InChIKeyJUIFMEIFWWOQFO-UHFFFAOYSA-N
XLogP7.45
TPSA145.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 57.45
H-Bond Donors ≤ 52
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

N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-3-(1H-pyrazol-1-yl)-1-propanamine
CID 16190821
3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)-1H-pyrazol-1-yl]propanenitrile
CID 2200408
5-Nitro-1-[2-[2-(5-nitroindazol-1-yl)ethyldiselanyl]ethyl]indazole
CID 172447284
1-(4-Nitrophenyl)-5-phenyl-3-(1-phenylpyrazol-4-yl)pyrazole
CID 11143979
5-[3-(4-Fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-3-methyl-1-phenylpyrazole
CID 76320623
3-Methyl-5-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-1-phenylpyrazole
CID 76327838
N-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
CID 11711545
N-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
CID 11718784
2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline
CID 58691557
2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline
CID 58691582
2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline
CID 71110760
2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(2,6-difluorophenyl)methyl]-4-nitroaniline
CID 71110815

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine?
The IUPAC name of N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine (CID 89283886) is N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine?
The canonical SMILES for N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine is Cn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCC(C)(C)CNc2ccc([N+](=O)[O-])cc2-c2nn(C)cc2C(C)(C)C)n1.
What is the InChIKey of N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine?
The InChIKey is JUIFMEIFWWOQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O4/c1-31(2,3)25-17-38(9)36-29(25)23-15-21(40(42)43)11-13-27(23)34-19-33(7,8)20-35-28-14-12-22(41(44)45)16-24(28)30-26(32(4,5)6)18-39(10)37-30/h11-18,34-35H,19-20H2,1-10H3.
What are the key properties of N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine?
N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine has a molecular weight of 616.77 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 89283886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).