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

C16H16F3N7O2 — CID 137049312

IUPAC2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2ccnn2c(=O)[nH]1
InChIInChI=1S/C16H16F3N7O2/c1-9-11(13(27)24-6-3-10(4-7-24)16(17,18)19)8-21-25(9)14-22-12-2-5-20-26(12)15(28)23-14/h2,5,8,10H,3-4,6-7H2,1H3,(H,22,23,28)
InChIKeyPUKWHFVUGOPZCQ-UHFFFAOYSA-N
MW395.35 g/mol
LogP1.33
Rot. Bonds2

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

2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 137049312) has the molecular formula C16H16F3N7O2 and a molecular weight of 395.35 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID137049312
Molecular FormulaC16H16F3N7O2
Molecular Weight395.35 g/mol
Exact Mass395.13
IUPAC Name2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2ccnn2c(=O)[nH]1
InChIInChI=1S/C16H16F3N7O2/c1-9-11(13(27)24-6-3-10(4-7-24)16(17,18)19)8-21-25(9)14-22-12-2-5-20-26(12)15(28)23-14/h2,5,8,10H,3-4,6-7H2,1H3,(H,22,23,28)
InChIKeyPUKWHFVUGOPZCQ-UHFFFAOYSA-N
XLogP1.33
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 137049312) is 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2ccnn2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is PUKWHFVUGOPZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N7O2/c1-9-11(13(27)24-6-3-10(4-7-24)16(17,18)19)8-21-25(9)14-22-12-2-5-20-26(12)15(28)23-14/h2,5,8,10H,3-4,6-7H2,1H3,(H,22,23,28).
What are the key properties of 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 395.35 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 137049312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).