2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline

C40H48N8O4 — CID 58691498

IUPAC2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCC2CCCC(CNc3ccc([N+](=O)[O-])cc3-c3nn(C)cc3C#CC(C)(C)C)C2)n1
InChIInChI=1S/C40H48N8O4/c1-39(2,3)18-16-29-25-45(7)43-37(29)33-21-31(47(49)50)12-14-35(33)41-23-27-10-9-11-28(20-27)24-42-36-15-13-32(48(51)52)22-34(36)38-30(26-46(8)44-38)17-19-40(4,5)6/h12-15,21-22,25-28,41-42H,9-11,20,23-24H2,1-8H3
InChIKeyAEPKEYMGRXMHCK-UHFFFAOYSA-N
MW704.88 g/mol
LogP8.43
Rot. Bonds10

About 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline

2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline (PubChem CID 58691498) has the molecular formula C40H48N8O4 and a molecular weight of 704.88 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline
PubChem CID58691498
Molecular FormulaC40H48N8O4
Molecular Weight704.88 g/mol
Exact Mass704.38
IUPAC Name2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCC2CCCC(CNc3ccc([N+](=O)[O-])cc3-c3nn(C)cc3C#CC(C)(C)C)C2)n1
InChIInChI=1S/C40H48N8O4/c1-39(2,3)18-16-29-25-45(7)43-37(29)33-21-31(47(49)50)12-14-35(33)41-23-27-10-9-11-28(20-27)24-42-36-15-13-32(48(51)52)22-34(36)38-30(26-46(8)44-38)17-19-40(4,5)6/h12-15,21-22,25-28,41-42H,9-11,20,23-24H2,1-8H3
InChIKeyAEPKEYMGRXMHCK-UHFFFAOYSA-N
XLogP8.43
TPSA145.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.88
LogP ≤ 58.43
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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Related Compounds

1-(4-Nitrophenyl)-5-phenyl-3-(1-phenylpyrazol-4-yl)pyrazole
CID 11143979
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
2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline
CID 89283847
2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline
CID 89283888
N-[(E)-4-[3-[2-[(3,5-difluorophenyl)methylamino]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)pyrazol-1-yl]but-2-enyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
CID 143279286
N-[7-[3-[2-[(2,6-difluorophenyl)methylamino]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)pyrazol-1-yl]heptyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
CID 143279326

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline?
The IUPAC name of 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline (CID 58691498) is 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline.
What is the SMILES notation for 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline?
The canonical SMILES for 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline is Cn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCC2CCCC(CNc3ccc([N+](=O)[O-])cc3-c3nn(C)cc3C#CC(C)(C)C)C2)n1.
What is the InChIKey of 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline?
The InChIKey is AEPKEYMGRXMHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N8O4/c1-39(2,3)18-16-29-25-45(7)43-37(29)33-21-31(47(49)50)12-14-35(33)41-23-27-10-9-11-28(20-27)24-42-36-15-13-32(48(51)52)22-34(36)38-30(26-46(8)44-38)17-19-40(4,5)6/h12-15,21-22,25-28,41-42H,9-11,20,23-24H2,1-8H3.
What are the key properties of 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline?
2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline has a molecular weight of 704.88 g/mol, XLogP of 8.43, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-N-[[3-[[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroanilino]methyl]cyclohexyl]methyl]-4-nitroaniline is sourced from PubChem (CID 58691498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).