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

C28H23F3N4O2 — CID 2884163

IUPAC5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(C(F)(F)F)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C28H23F3N4O2/c1-17-23(26(36)34(32-17)21-9-5-3-6-10-21)25(19-13-15-20(16-14-19)28(29,30)31)24-18(2)33-35(27(24)37)22-11-7-4-8-12-22/h3-16,25,32-33H,1-2H3
InChIKeyYEGJCOFVPMWRKO-UHFFFAOYSA-N
MW504.51 g/mol
LogP5.46
Rot. Bonds5

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

5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 2884163) has the molecular formula C28H23F3N4O2 and a molecular weight of 504.51 g/mol. Its IUPAC name is 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID2884163
Molecular FormulaC28H23F3N4O2
Molecular Weight504.51 g/mol
Exact Mass504.18
IUPAC Name5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(C(F)(F)F)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C28H23F3N4O2/c1-17-23(26(36)34(32-17)21-9-5-3-6-10-21)25(19-13-15-20(16-14-19)28(29,30)31)24-18(2)33-35(27(24)37)22-11-7-4-8-12-22/h3-16,25,32-33H,1-2H3
InChIKeyYEGJCOFVPMWRKO-UHFFFAOYSA-N
XLogP5.46
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-phenyl-1H-pyrazol-3-one (CID 2884163) is 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(C(F)(F)F)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is YEGJCOFVPMWRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O2/c1-17-23(26(36)34(32-17)21-9-5-3-6-10-21)25(19-13-15-20(16-14-19)28(29,30)31)24-18(2)33-35(27(24)37)22-11-7-4-8-12-22/h3-16,25,32-33H,1-2H3.
What are the key properties of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-phenyl-1H-pyrazol-3-one?
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 504.51 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 2884163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).