6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one

C16H14F4N6O2 — CID 137310616

IUPAC6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESO=C(c1cnn(-c2nc3ccc(F)n3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H14F4N6O2/c17-11-1-2-12-22-14(23-15(28)26(11)12)25-8-9(7-21-25)13(27)24-5-3-10(4-6-24)16(18,19)20/h1-2,7-8,10H,3-6H2,(H,22,23,28)
InChIKeyOLZHZGMSLYPCBJ-UHFFFAOYSA-N
MW398.32 g/mol
LogP1.76
Rot. Bonds2

About 6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one

6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one (PubChem CID 137310616) has the molecular formula C16H14F4N6O2 and a molecular weight of 398.32 g/mol. Its IUPAC name is 6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one
PubChem CID137310616
Molecular FormulaC16H14F4N6O2
Molecular Weight398.32 g/mol
Exact Mass398.11
IUPAC Name6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESO=C(c1cnn(-c2nc3ccc(F)n3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H14F4N6O2/c17-11-1-2-12-22-14(23-15(28)26(11)12)25-8-9(7-21-25)13(27)24-5-3-10(4-6-24)16(18,19)20/h1-2,7-8,10H,3-6H2,(H,22,23,28)
InChIKeyOLZHZGMSLYPCBJ-UHFFFAOYSA-N
XLogP1.76
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one (CID 137310616) is 6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one is O=C(c1cnn(-c2nc3ccc(F)n3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is OLZHZGMSLYPCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N6O2/c17-11-1-2-12-22-14(23-15(28)26(11)12)25-8-9(7-21-25)13(27)24-5-3-10(4-6-24)16(18,19)20/h1-2,7-8,10H,3-6H2,(H,22,23,28).
What are the key properties of 6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one?
6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 398.32 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 137310616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).