3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one

C31H23F2N11O4 — CID 162178597

IUPAC3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one
SMILESCC(=O)c1cc(-c2nncc(=O)[nH]2)nn1Cc1ccccc1F.O=c1cnnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]1
InChIInChI=1S/C16H11FN6O2.C15H12FN5O2/c17-11-4-2-1-3-10(11)9-23-14(12-5-6-25-22-12)7-13(21-23)16-19-15(24)8-18-20-16;1-9(22)13-6-12(15-18-14(23)7-17-19-15)20-21(13)8-10-4-2-3-5-11(10)16/h1-8H,9H2,(H,19,20,24);2-7H,8H2,1H3,(H,18,19,23)
InChIKeyZOSKMICZGCJFML-UHFFFAOYSA-N
MW651.59 g/mol
LogP3.29
Rot. Bonds8

About 3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one

3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one (PubChem CID 162178597) has the molecular formula C31H23F2N11O4 and a molecular weight of 651.59 g/mol. Its IUPAC name is 3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one
PubChem CID162178597
Molecular FormulaC31H23F2N11O4
Molecular Weight651.59 g/mol
Exact Mass651.19
IUPAC Name3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one
SMILESCC(=O)c1cc(-c2nncc(=O)[nH]2)nn1Cc1ccccc1F.O=c1cnnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]1
InChIInChI=1S/C16H11FN6O2.C15H12FN5O2/c17-11-4-2-1-3-10(11)9-23-14(12-5-6-25-22-12)7-13(21-23)16-19-15(24)8-18-20-16;1-9(22)13-6-12(15-18-14(23)7-17-19-15)20-21(13)8-10-4-2-3-5-11(10)16/h1-8H,9H2,(H,19,20,24);2-7H,8H2,1H3,(H,18,19,23)
InChIKeyZOSKMICZGCJFML-UHFFFAOYSA-N
XLogP3.29
TPSA196.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one with MolForge

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Related Compounds

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6-amino-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one;ethyl 2-amino-2-sulfanylideneacetate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;hydrazine
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2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid;2-methylpropane
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Frequently Asked Questions

What is the IUPAC name of 3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one (CID 162178597) is 3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one is CC(=O)c1cc(-c2nncc(=O)[nH]2)nn1Cc1ccccc1F.O=c1cnnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]1.
What is the InChIKey of 3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one?
The InChIKey is ZOSKMICZGCJFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN6O2.C15H12FN5O2/c17-11-4-2-1-3-10(11)9-23-14(12-5-6-25-22-12)7-13(21-23)16-19-15(24)8-18-20-16;1-9(22)13-6-12(15-18-14(23)7-17-19-15)20-21(13)8-10-4-2-3-5-11(10)16/h1-8H,9H2,(H,19,20,24);2-7H,8H2,1H3,(H,18,19,23).
What are the key properties of 3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one?
3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one has a molecular weight of 651.59 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4H-1,2,4-triazin-5-one;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 162178597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).