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

C37H44N8O4 — CID 58691500

IUPACN,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCC(C)(C)CNc2ccc([N+](=O)[O-])cc2-c2nn(C)cc2C#CC(C)(C)C)n1
InChIInChI=1S/C37H44N8O4/c1-35(2,3)17-15-25-21-42(9)40-33(25)29-19-27(44(46)47)11-13-31(29)38-23-37(7,8)24-39-32-14-12-28(45(48)49)20-30(32)34-26(22-43(10)41-34)16-18-36(4,5)6/h11-14,19-22,38-39H,23-24H2,1-10H3
InChIKeySBGVTIWIVBFRBR-UHFFFAOYSA-N
MW664.81 g/mol
LogP7.65
Rot. Bonds10

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

N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine (PubChem CID 58691500) has the molecular formula C37H44N8O4 and a molecular weight of 664.81 g/mol. Its IUPAC name is N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine
PubChem CID58691500
Molecular FormulaC37H44N8O4
Molecular Weight664.81 g/mol
Exact Mass664.35
IUPAC NameN,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCC(C)(C)CNc2ccc([N+](=O)[O-])cc2-c2nn(C)cc2C#CC(C)(C)C)n1
InChIInChI=1S/C37H44N8O4/c1-35(2,3)17-15-25-21-42(9)40-33(25)29-19-27(44(46)47)11-13-31(29)38-23-37(7,8)24-39-32-14-12-28(45(48)49)20-30(32)34-26(22-43(10)41-34)16-18-36(4,5)6/h11-14,19-22,38-39H,23-24H2,1-10H3
InChIKeySBGVTIWIVBFRBR-UHFFFAOYSA-N
XLogP7.65
TPSA145.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 57.65
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'}, {'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]-2,2-dimethylpropane-1,3-diamine?
The IUPAC name of N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine (CID 58691500) is N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine?
The canonical SMILES for N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine is Cn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCC(C)(C)CNc2ccc([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]-2,2-dimethylpropane-1,3-diamine?
The InChIKey is SBGVTIWIVBFRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N8O4/c1-35(2,3)17-15-25-21-42(9)40-33(25)29-19-27(44(46)47)11-13-31(29)38-23-37(7,8)24-39-32-14-12-28(45(48)49)20-30(32)34-26(22-43(10)41-34)16-18-36(4,5)6/h11-14,19-22,38-39H,23-24H2,1-10H3.
What are the key properties of N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine?
N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine has a molecular weight of 664.81 g/mol, XLogP of 7.65, 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-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 58691500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).