4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C27H20N4O6 — CID 132966716

IUPAC4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(O)ccc2ccccc12
InChIInChI=1S/C27H20N4O6/c1-16-24(27(33)29(28-16)18-8-3-2-4-9-18)26(21-13-12-19(30(34)35)15-22(21)31(36)37)25-20-10-6-5-7-17(20)11-14-23(25)32/h2-15,26,28,32H,1H3
InChIKeyFWHFPOIESROOOC-UHFFFAOYSA-N
MW496.48 g/mol
LogP5.33
Rot. Bonds6

About 4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 132966716) has the molecular formula C27H20N4O6 and a molecular weight of 496.48 g/mol. Its IUPAC name is 4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID132966716
Molecular FormulaC27H20N4O6
Molecular Weight496.48 g/mol
Exact Mass496.14
IUPAC Name4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(O)ccc2ccccc12
InChIInChI=1S/C27H20N4O6/c1-16-24(27(33)29(28-16)18-8-3-2-4-9-18)26(21-13-12-19(30(34)35)15-22(21)31(36)37)25-20-10-6-5-7-17(20)11-14-23(25)32/h2-15,26,28,32H,1H3
InChIKeyFWHFPOIESROOOC-UHFFFAOYSA-N
XLogP5.33
TPSA144.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-hydroxynaphthalen-1-yl)-(4-phenylphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 177414285
4-[(2-hydroxynaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132966717
4-[(3-bromo-2-hydroxy-5-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50883943
4-[(3-bromo-4-fluorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132966713
azane;chromium;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenyl]oxidanium
CID 170847451
4-[(4-hydroxy-3-methoxy-5-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884022
5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 71814704
4-[[4-(dimethylamino)-3-nitrophenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50885626
2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile
CID 1424259
cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate
CID 170844531
chromium(3+);4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate
CID 170839863
2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid
CID 3656976

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 132966716) is 4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(O)ccc2ccccc12.
What is the InChIKey of 4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is FWHFPOIESROOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O6/c1-16-24(27(33)29(28-16)18-8-3-2-4-9-18)26(21-13-12-19(30(34)35)15-22(21)31(36)37)25-20-10-6-5-7-17(20)11-14-23(25)32/h2-15,26,28,32H,1H3.
What are the key properties of 4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 496.48 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dinitrophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 132966716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).