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

C42H42F2N8O4 — CID 143279286

IUPACN-[(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
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NC/C=C/Cn2cc(C#CC(C)(C)C)c(-c3cc([N+](=O)[O-])ccc3NCc3cc(F)cc(F)c3)n2)n1
InChIInChI=1S/C42H42F2N8O4/c1-41(2,3)16-14-29-26-49(7)47-39(29)35-23-33(51(53)54)10-12-37(35)45-18-8-9-19-50-27-30(15-17-42(4,5)6)40(48-50)36-24-34(52(55)56)11-13-38(36)46-25-28-20-31(43)22-32(44)21-28/h8-13,20-24,26-27,45-46H,18-19,25H2,1-7H3/b9-8+
InChIKeyBNSOUEFFLLEOLO-CMDGGOBGSA-N
MW760.85 g/mol
LogP9.12
Rot. Bonds12

About 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

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 (PubChem CID 143279286) has the molecular formula C42H42F2N8O4 and a molecular weight of 760.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID143279286
Molecular FormulaC42H42F2N8O4
Molecular Weight760.85 g/mol
Exact Mass760.33
IUPAC NameN-[(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
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NC/C=C/Cn2cc(C#CC(C)(C)C)c(-c3cc([N+](=O)[O-])ccc3NCc3cc(F)cc(F)c3)n2)n1
InChIInChI=1S/C42H42F2N8O4/c1-41(2,3)16-14-29-26-49(7)47-39(29)35-23-33(51(53)54)10-12-37(35)45-18-8-9-19-50-27-30(15-17-42(4,5)6)40(48-50)36-24-34(52(55)56)11-13-38(36)46-25-28-20-31(43)22-32(44)21-28/h8-13,20-24,26-27,45-46H,18-19,25H2,1-7H3/b9-8+
InChIKeyBNSOUEFFLLEOLO-CMDGGOBGSA-N
XLogP9.12
TPSA145.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.85
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NC/C=C/Cn2cc(C#CC(C)(C)C)c(-c3cc([N+](=O)[O-])ccc3NCc3cc(F)cc(F)c3)n2)n1.
What is the InChIKey of 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?
The InChIKey is BNSOUEFFLLEOLO-CMDGGOBGSA-N. The full InChI is InChI=1S/C42H42F2N8O4/c1-41(2,3)16-14-29-26-49(7)47-39(29)35-23-33(51(53)54)10-12-37(35)45-18-8-9-19-50-27-30(15-17-42(4,5)6)40(48-50)36-24-34(52(55)56)11-13-38(36)46-25-28-20-31(43)22-32(44)21-28/h8-13,20-24,26-27,45-46H,18-19,25H2,1-7H3/b9-8+.
What are the key properties of 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?
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 has a molecular weight of 760.85 g/mol, XLogP of 9.12, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143279286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).