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

C25H21F3N8O3 — CID 137049569

IUPAC2-[5-methyl-4-[4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3ncc(-c4ccccc4C(F)(F)F)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C25H21F3N8O3/c1-15-17(13-30-36(15)23-31-21(37)19-7-4-8-35(19)32-23)22(38)33-9-11-34(12-10-33)24-29-14-20(39-24)16-5-2-3-6-18(16)25(26,27)28/h2-8,13-14H,9-12H2,1H3,(H,31,32,37)
InChIKeyBRVZVIYRYXYJHA-UHFFFAOYSA-N
MW538.49 g/mol
LogP3.15
Rot. Bonds4

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

2-[5-methyl-4-[4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049569) has the molecular formula C25H21F3N8O3 and a molecular weight of 538.49 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049569
Molecular FormulaC25H21F3N8O3
Molecular Weight538.49 g/mol
Exact Mass538.17
IUPAC Name2-[5-methyl-4-[4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3ncc(-c4ccccc4C(F)(F)F)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C25H21F3N8O3/c1-15-17(13-30-36(15)23-31-21(37)19-7-4-8-35(19)32-23)22(38)33-9-11-34(12-10-33)24-29-14-20(39-24)16-5-2-3-6-18(16)25(26,27)28/h2-8,13-14H,9-12H2,1H3,(H,31,32,37)
InChIKeyBRVZVIYRYXYJHA-UHFFFAOYSA-N
XLogP3.15
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-methyl-4-[4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-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-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049569) is 2-[5-methyl-4-[4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-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-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-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-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(c3ncc(-c4ccccc4C(F)(F)F)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is BRVZVIYRYXYJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O3/c1-15-17(13-30-36(15)23-31-21(37)19-7-4-8-35(19)32-23)22(38)33-9-11-34(12-10-33)24-29-14-20(39-24)16-5-2-3-6-18(16)25(26,27)28/h2-8,13-14H,9-12H2,1H3,(H,31,32,37).
What are the key properties of 2-[5-methyl-4-[4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 538.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-[5-[2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).