N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine

C34H38N8O4 — CID 58691506

IUPACN,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCCNc2ccc([N+](=O)[O-])cc2-c2nn(C)cc2C#CC(C)(C)C)n1
InChIInChI=1S/C34H38N8O4/c1-33(2,3)15-13-23-21-39(7)37-31(23)27-19-25(41(43)44)9-11-29(27)35-17-18-36-30-12-10-26(42(45)46)20-28(30)32-24(22-40(8)38-32)14-16-34(4,5)6/h9-12,19-22,35-36H,17-18H2,1-8H3
InChIKeyLNDUSINLEIJJOW-UHFFFAOYSA-N
MW622.73 g/mol
LogP6.62
Rot. Bonds9

About N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine

N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine (PubChem CID 58691506) has the molecular formula C34H38N8O4 and a molecular weight of 622.73 g/mol. Its IUPAC name is N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine
PubChem CID58691506
Molecular FormulaC34H38N8O4
Molecular Weight622.73 g/mol
Exact Mass622.30
IUPAC NameN,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCCNc2ccc([N+](=O)[O-])cc2-c2nn(C)cc2C#CC(C)(C)C)n1
InChIInChI=1S/C34H38N8O4/c1-33(2,3)15-13-23-21-39(7)37-31(23)27-19-25(41(43)44)9-11-29(27)35-17-18-36-30-12-10-26(42(45)46)20-28(30)32-24(22-40(8)38-32)14-16-34(4,5)6/h9-12,19-22,35-36H,17-18H2,1-8H3
InChIKeyLNDUSINLEIJJOW-UHFFFAOYSA-N
XLogP6.62
TPSA145.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine?
The IUPAC name of N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine (CID 58691506) is N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine is Cn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCCNc2ccc([N+](=O)[O-])cc2-c2nn(C)cc2C#CC(C)(C)C)n1.
What is the InChIKey of N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine?
The InChIKey is LNDUSINLEIJJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O4/c1-33(2,3)15-13-23-21-39(7)37-31(23)27-19-25(41(43)44)9-11-29(27)35-17-18-36-30-12-10-26(42(45)46)20-28(30)32-24(22-40(8)38-32)14-16-34(4,5)6/h9-12,19-22,35-36H,17-18H2,1-8H3.
What are the key properties of N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine?
N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine has a molecular weight of 622.73 g/mol, XLogP of 6.62, 9 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-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]ethane-1,2-diamine is sourced from PubChem (CID 58691506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).