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

C30H26FN7O2 — CID 166600581

IUPAC4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]-(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(c1cn(Cc2ccccc2F)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C30H26FN7O2/c1-19-26(29(39)37(33-19)22-12-5-3-6-13-22)28(25-18-36(35-32-25)17-21-11-9-10-16-24(21)31)27-20(2)34-38(30(27)40)23-14-7-4-8-15-23/h3-16,18,28,33-34H,17H2,1-2H3
InChIKeyVUBBIAYCKDGZKY-UHFFFAOYSA-N
MW535.58 g/mol
LogP4.22
Rot. Bonds7

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

4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 166600581) has the molecular formula C30H26FN7O2 and a molecular weight of 535.58 g/mol. Its IUPAC name is 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID166600581
Molecular FormulaC30H26FN7O2
Molecular Weight535.58 g/mol
Exact Mass535.21
IUPAC Name4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]-(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(c1cn(Cc2ccccc2F)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C30H26FN7O2/c1-19-26(29(39)37(33-19)22-12-5-3-6-13-22)28(25-18-36(35-32-25)17-21-11-9-10-16-24(21)31)27-20(2)34-38(30(27)40)23-14-7-4-8-15-23/h3-16,18,28,33-34H,17H2,1-2H3
InChIKeyVUBBIAYCKDGZKY-UHFFFAOYSA-N
XLogP4.22
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 166600581) is 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]-(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-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]-(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(c1cn(Cc2ccccc2F)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is VUBBIAYCKDGZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O2/c1-19-26(29(39)37(33-19)22-12-5-3-6-13-22)28(25-18-36(35-32-25)17-21-11-9-10-16-24(21)31)27-20(2)34-38(30(27)40)23-14-7-4-8-15-23/h3-16,18,28,33-34H,17H2,1-2H3.
What are the key properties of 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 535.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 166600581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).