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

C28H26N4O2 — CID 3443975

IUPAC2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one
SMILESCc1ccc(C(C2C(=O)N(C)N=C2c2ccccc2)C2C(=O)N(C)N=C2c2ccccc2)cc1
InChIInChI=1S/C28H26N4O2/c1-18-14-16-19(17-15-18)22(23-25(29-31(2)27(23)33)20-10-6-4-7-11-20)24-26(30-32(3)28(24)34)21-12-8-5-9-13-21/h4-17,22-24H,1-3H3
InChIKeyADPNQJYSAMRHJI-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.06
Rot. Bonds5

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

2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one (PubChem CID 3443975) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one
PubChem CID3443975
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one
SMILESCc1ccc(C(C2C(=O)N(C)N=C2c2ccccc2)C2C(=O)N(C)N=C2c2ccccc2)cc1
InChIInChI=1S/C28H26N4O2/c1-18-14-16-19(17-15-18)22(23-25(29-31(2)27(23)33)20-10-6-4-7-11-20)24-26(30-32(3)28(24)34)21-12-8-5-9-13-21/h4-17,22-24H,1-3H3
InChIKeyADPNQJYSAMRHJI-UHFFFAOYSA-N
XLogP4.06
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one (CID 3443975) is 2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one is Cc1ccc(C(C2C(=O)N(C)N=C2c2ccccc2)C2C(=O)N(C)N=C2c2ccccc2)cc1.
What is the InChIKey of 2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one?
The InChIKey is ADPNQJYSAMRHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-18-14-16-19(17-15-18)22(23-25(29-31(2)27(23)33)20-10-6-4-7-11-20)24-26(30-32(3)28(24)34)21-12-8-5-9-13-21/h4-17,22-24H,1-3H3.
What are the key properties of 2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one?
2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one has a molecular weight of 450.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 3443975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).