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

C20H19F3N8O2 — CID 137049747

IUPAC2-[5-methyl-4-[4-[2-(trifluoromethyl)imidazol-1-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(n3ccnc3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H19F3N8O2/c1-12-14(11-25-31(12)19-26-16(32)15-3-2-7-30(15)27-19)17(33)28-8-4-13(5-9-28)29-10-6-24-18(29)20(21,22)23/h2-3,6-7,10-11,13H,4-5,8-9H2,1H3,(H,26,27,32)
InChIKeyLLZYDSHXHCWUQQ-UHFFFAOYSA-N
MW460.42 g/mol
LogP2.21
Rot. Bonds3

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

2-[5-methyl-4-[4-[2-(trifluoromethyl)imidazol-1-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049747) has the molecular formula C20H19F3N8O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-[2-(trifluoromethyl)imidazol-1-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[4-[2-(trifluoromethyl)imidazol-1-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049747
Molecular FormulaC20H19F3N8O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name2-[5-methyl-4-[4-[2-(trifluoromethyl)imidazol-1-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(n3ccnc3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H19F3N8O2/c1-12-14(11-25-31(12)19-26-16(32)15-3-2-7-30(15)27-19)17(33)28-8-4-13(5-9-28)29-10-6-24-18(29)20(21,22)23/h2-3,6-7,10-11,13H,4-5,8-9H2,1H3,(H,26,27,32)
InChIKeyLLZYDSHXHCWUQQ-UHFFFAOYSA-N
XLogP2.21
TPSA106.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-[2-(trifluoromethyl)imidazol-1-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-methyl-4-[4-[2-(trifluoromethyl)imidazol-1-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049747) is 2-[5-methyl-4-[4-[2-(trifluoromethyl)imidazol-1-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[5-methyl-4-[4-[2-(trifluoromethyl)imidazol-1-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-methyl-4-[4-[2-(trifluoromethyl)imidazol-1-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(n3ccnc3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-[2-(trifluoromethyl)imidazol-1-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is LLZYDSHXHCWUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O2/c1-12-14(11-25-31(12)19-26-16(32)15-3-2-7-30(15)27-19)17(33)28-8-4-13(5-9-28)29-10-6-24-18(29)20(21,22)23/h2-3,6-7,10-11,13H,4-5,8-9H2,1H3,(H,26,27,32).
What are the key properties of 2-[5-methyl-4-[4-[2-(trifluoromethyl)imidazol-1-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-[2-(trifluoromethyl)imidazol-1-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 460.42 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-[2-(trifluoromethyl)imidazol-1-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).