N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]pentane-1,5-diamine

C37H44N8O4 — CID 58691521

IUPACN,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]pentane-1,5-diamine
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCCCCCNc2ccc([N+](=O)[O-])cc2-c2nn(C)cc2C#CC(C)(C)C)n1
InChIInChI=1S/C37H44N8O4/c1-36(2,3)18-16-26-24-42(7)40-34(26)30-22-28(44(46)47)12-14-32(30)38-20-10-9-11-21-39-33-15-13-29(45(48)49)23-31(33)35-27(25-43(8)41-35)17-19-37(4,5)6/h12-15,22-25,38-39H,9-11,20-21H2,1-8H3
InChIKeyNNADJZAFTJUFEI-UHFFFAOYSA-N
MW664.81 g/mol
LogP7.79
Rot. Bonds12

About N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]pentane-1,5-diamine

N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]pentane-1,5-diamine (PubChem CID 58691521) 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]pentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]pentane-1,5-diamine
PubChem CID58691521
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]pentane-1,5-diamine
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCCCCCNc2ccc([N+](=O)[O-])cc2-c2nn(C)cc2C#CC(C)(C)C)n1
InChIInChI=1S/C37H44N8O4/c1-36(2,3)18-16-26-24-42(7)40-34(26)30-22-28(44(46)47)12-14-32(30)38-20-10-9-11-21-39-33-15-13-29(45(48)49)23-31(33)35-27(25-43(8)41-35)17-19-37(4,5)6/h12-15,22-25,38-39H,9-11,20-21H2,1-8H3
InChIKeyNNADJZAFTJUFEI-UHFFFAOYSA-N
XLogP7.79
TPSA145.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 57.79
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]pentane-1,5-diamine?
The IUPAC name of N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]pentane-1,5-diamine (CID 58691521) is N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]pentane-1,5-diamine.
What is the SMILES notation for N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]pentane-1,5-diamine?
The canonical SMILES for N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]pentane-1,5-diamine is Cn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCCCCCNc2ccc([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]pentane-1,5-diamine?
The InChIKey is NNADJZAFTJUFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N8O4/c1-36(2,3)18-16-26-24-42(7)40-34(26)30-22-28(44(46)47)12-14-32(30)38-20-10-9-11-21-39-33-15-13-29(45(48)49)23-31(33)35-27(25-43(8)41-35)17-19-37(4,5)6/h12-15,22-25,38-39H,9-11,20-21H2,1-8H3.
What are the key properties of N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]pentane-1,5-diamine?
N,N'-bis[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]pentane-1,5-diamine has a molecular weight of 664.81 g/mol, XLogP of 7.79, 12 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]pentane-1,5-diamine is sourced from PubChem (CID 58691521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).