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

C45H50F2N8O4 — CID 143279326

IUPACN-[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
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCCCCCCCn2cc(C#CC(C)(C)C)c(-c3cc([N+](=O)[O-])ccc3NCc3c(F)cccc3F)n2)n1
InChIInChI=1S/C45H50F2N8O4/c1-44(2,3)22-20-31-29-52(7)50-42(31)35-26-33(54(56)57)16-18-40(35)48-24-11-9-8-10-12-25-53-30-32(21-23-45(4,5)6)43(51-53)36-27-34(55(58)59)17-19-41(36)49-28-37-38(46)14-13-15-39(37)47/h13-19,26-27,29-30,48-49H,8-12,24-25,28H2,1-7H3
InChIKeyPSQHBBCTHHCXRB-UHFFFAOYSA-N
MW804.94 g/mol
LogP10.52
Rot. Bonds16

About 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

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 (PubChem CID 143279326) has the molecular formula C45H50F2N8O4 and a molecular weight of 804.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID143279326
Molecular FormulaC45H50F2N8O4
Molecular Weight804.94 g/mol
Exact Mass804.39
IUPAC NameN-[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
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCCCCCCCn2cc(C#CC(C)(C)C)c(-c3cc([N+](=O)[O-])ccc3NCc3c(F)cccc3F)n2)n1
InChIInChI=1S/C45H50F2N8O4/c1-44(2,3)22-20-31-29-52(7)50-42(31)35-26-33(54(56)57)16-18-40(35)48-24-11-9-8-10-12-25-53-30-32(21-23-45(4,5)6)43(51-53)36-27-34(55(58)59)17-19-41(36)49-28-37-38(46)14-13-15-39(37)47/h13-19,26-27,29-30,48-49H,8-12,24-25,28H2,1-7H3
InChIKeyPSQHBBCTHHCXRB-UHFFFAOYSA-N
XLogP10.52
TPSA145.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.94
LogP ≤ 510.52
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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Related Compounds

3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
CID 57401179
3-(4-fluorophenyl)-4-[3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenyl-pyrazole
CID 71594555
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCCCCCCCn2cc(C#CC(C)(C)C)c(-c3cc([N+](=O)[O-])ccc3NCc3c(F)cccc3F)n2)n1.
What is the InChIKey of 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?
The InChIKey is PSQHBBCTHHCXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F2N8O4/c1-44(2,3)22-20-31-29-52(7)50-42(31)35-26-33(54(56)57)16-18-40(35)48-24-11-9-8-10-12-25-53-30-32(21-23-45(4,5)6)43(51-53)36-27-34(55(58)59)17-19-41(36)49-28-37-38(46)14-13-15-39(37)47/h13-19,26-27,29-30,48-49H,8-12,24-25,28H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 804.94 g/mol, XLogP of 10.52, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143279326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).