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

C29H23F2N7O2 — CID 166600587

IUPAC4-[[1-(3,4-difluorophenyl)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(-c2ccc(F)c(F)c2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C29H23F2N7O2/c1-17-25(28(39)37(33-17)19-9-5-3-6-10-19)27(24-16-36(35-32-24)21-13-14-22(30)23(31)15-21)26-18(2)34-38(29(26)40)20-11-7-4-8-12-20/h3-16,27,33-34H,1-2H3
InChIKeyNAANWRHOBIYREQ-UHFFFAOYSA-N
MW539.55 g/mol
LogP4.30
Rot. Bonds6

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

4-[[1-(3,4-difluorophenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 166600587) has the molecular formula C29H23F2N7O2 and a molecular weight of 539.55 g/mol. Its IUPAC name is 4-[[1-(3,4-difluorophenyl)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-(3,4-difluorophenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID166600587
Molecular FormulaC29H23F2N7O2
Molecular Weight539.55 g/mol
Exact Mass539.19
IUPAC Name4-[[1-(3,4-difluorophenyl)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(-c2ccc(F)c(F)c2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C29H23F2N7O2/c1-17-25(28(39)37(33-17)19-9-5-3-6-10-19)27(24-16-36(35-32-24)21-13-14-22(30)23(31)15-21)26-18(2)34-38(29(26)40)20-11-7-4-8-12-20/h3-16,27,33-34H,1-2H3
InChIKeyNAANWRHOBIYREQ-UHFFFAOYSA-N
XLogP4.30
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-difluorophenyl)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-(3,4-difluorophenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 166600587) is 4-[[1-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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(-c2ccc(F)c(F)c2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[[1-(3,4-difluorophenyl)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 NAANWRHOBIYREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N7O2/c1-17-25(28(39)37(33-17)19-9-5-3-6-10-19)27(24-16-36(35-32-24)21-13-14-22(30)23(31)15-21)26-18(2)34-38(29(26)40)20-11-7-4-8-12-20/h3-16,27,33-34H,1-2H3.
What are the key properties of 4-[[1-(3,4-difluorophenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[[1-(3,4-difluorophenyl)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 539.55 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-difluorophenyl)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 166600587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).