4-[(4-hydroxy-3-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C27H23N5O5 — CID 2918507

IUPAC4-[(4-hydroxy-3-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(O)c([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C27H23N5O5/c1-16-23(26(34)30(28-16)19-9-5-3-6-10-19)25(18-13-14-22(33)21(15-18)32(36)37)24-17(2)29-31(27(24)35)20-11-7-4-8-12-20/h3-15,25,28-29,33H,1-2H3
InChIKeyKAWKOCYHRZERMG-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.06
Rot. Bonds6

About 4-[(4-hydroxy-3-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(4-hydroxy-3-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 2918507) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-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-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID2918507
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name4-[(4-hydroxy-3-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(O)c([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C27H23N5O5/c1-16-23(26(34)30(28-16)19-9-5-3-6-10-19)25(18-13-14-22(33)21(15-18)32(36)37)24-17(2)29-31(27(24)35)20-11-7-4-8-12-20/h3-15,25,28-29,33H,1-2H3
InChIKeyKAWKOCYHRZERMG-UHFFFAOYSA-N
XLogP4.06
TPSA138.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.06
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-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-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 2918507) is 4-[(4-hydroxy-3-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-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-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(O)c([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(4-hydroxy-3-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is KAWKOCYHRZERMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-16-23(26(34)30(28-16)19-9-5-3-6-10-19)25(18-13-14-22(33)21(15-18)32(36)37)24-17(2)29-31(27(24)35)20-11-7-4-8-12-20/h3-15,25,28-29,33H,1-2H3.
What are the key properties of 4-[(4-hydroxy-3-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(4-hydroxy-3-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 497.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-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 2918507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).