4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one

C28H25N5O4 — CID 135717763

IUPAC4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc2[nH]cc(CC/N=C(\C)c3c(-c4ccccc4)[nH]n(-c4ccc([N+](=O)[O-])cc4)c3=O)c2c1
InChIInChI=1S/C28H25N5O4/c1-18(29-15-14-20-17-30-25-13-12-23(37-2)16-24(20)25)26-27(19-6-4-3-5-7-19)31-32(28(26)34)21-8-10-22(11-9-21)33(35)36/h3-13,16-17,30-31H,14-15H2,1-2H3/b29-18+
InChIKeyQNODCZYSXPMQLP-RDRPBHBLSA-N
MW495.54 g/mol
LogP5.28
Rot. Bonds8

About 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one

4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 135717763) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID135717763
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Name4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc2[nH]cc(CC/N=C(\C)c3c(-c4ccccc4)[nH]n(-c4ccc([N+](=O)[O-])cc4)c3=O)c2c1
InChIInChI=1S/C28H25N5O4/c1-18(29-15-14-20-17-30-25-13-12-23(37-2)16-24(20)25)26-27(19-6-4-3-5-7-19)31-32(28(26)34)21-8-10-22(11-9-21)33(35)36/h3-13,16-17,30-31H,14-15H2,1-2H3/b29-18+
InChIKeyQNODCZYSXPMQLP-RDRPBHBLSA-N
XLogP5.28
TPSA118.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one
CID 135687929
4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728458
4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
CID 135727883
4-(N-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135728377
4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135643696
4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727881
5-(4-methoxyphenyl)-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 137025198
5-(4-methoxyphenyl)-4-[C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 137025218
4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135728896
methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135687576
4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 135717825
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 135624875

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one (CID 135717763) is 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one is COc1ccc2[nH]cc(CC/N=C(\C)c3c(-c4ccccc4)[nH]n(-c4ccc([N+](=O)[O-])cc4)c3=O)c2c1.
What is the InChIKey of 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is QNODCZYSXPMQLP-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-18(29-15-14-20-17-30-25-13-12-23(37-2)16-24(20)25)26-27(19-6-4-3-5-7-19)31-32(28(26)34)21-8-10-22(11-9-21)33(35)36/h3-13,16-17,30-31H,14-15H2,1-2H3/b29-18+.
What are the key properties of 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one?
4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 495.54 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135717763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).