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

C28H25N5O6 — CID 50884022

IUPAC4-[(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
SMILESCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C28H25N5O6/c1-16-23(27(35)31(29-16)19-10-6-4-7-11-19)25(18-14-21(33(37)38)26(34)22(15-18)39-3)24-17(2)30-32(28(24)36)20-12-8-5-9-13-20/h4-15,25,29-30,34H,1-3H3
InChIKeyOFDXATODDGKXGM-UHFFFAOYSA-N
MW527.54 g/mol
LogP4.06
Rot. Bonds7

About 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

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 (PubChem CID 50884022) has the molecular formula C28H25N5O6 and a molecular weight of 527.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID50884022
Molecular FormulaC28H25N5O6
Molecular Weight527.54 g/mol
Exact Mass527.18
IUPAC Name4-[(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
SMILESCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C28H25N5O6/c1-16-23(27(35)31(29-16)19-10-6-4-7-11-19)25(18-14-21(33(37)38)26(34)22(15-18)39-3)24-17(2)30-32(28(24)36)20-12-8-5-9-13-20/h4-15,25,29-30,34H,1-3H3
InChIKeyOFDXATODDGKXGM-UHFFFAOYSA-N
XLogP4.06
TPSA148.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 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?
The InChIKey is OFDXATODDGKXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O6/c1-16-23(27(35)31(29-16)19-10-6-4-7-11-19)25(18-14-21(33(37)38)26(34)22(15-18)39-3)24-17(2)30-32(28(24)36)20-12-8-5-9-13-20/h4-15,25,29-30,34H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 527.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50884022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).