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

C22H20F3N7O2 — CID 137049392

IUPAC2-[5-methyl-4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H20F3N7O2/c1-14-17(13-26-32(14)21-27-19(33)18-3-2-8-31(18)28-21)20(34)30-11-9-29(10-12-30)16-6-4-15(5-7-16)22(23,24)25/h2-8,13H,9-12H2,1H3,(H,27,28,33)
InChIKeyRYTXQEPPIYWOGU-UHFFFAOYSA-N
MW471.44 g/mol
LogP2.50
Rot. Bonds3

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

2-[5-methyl-4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049392) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049392
Molecular FormulaC22H20F3N7O2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name2-[5-methyl-4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H20F3N7O2/c1-14-17(13-26-32(14)21-27-19(33)18-3-2-8-31(18)28-21)20(34)30-11-9-29(10-12-30)16-6-4-15(5-7-16)22(23,24)25/h2-8,13H,9-12H2,1H3,(H,27,28,33)
InChIKeyRYTXQEPPIYWOGU-UHFFFAOYSA-N
XLogP2.50
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377630
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57377741
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67776704
CID 137049058
CID 137049058
6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 162639718
4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]pyrazole-5-carboxamide
CID 165415136
2-[(3,4-Difluorophenyl)methyl]-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 155566604
Pyridine-2-carboxylic acid (2,5-diphenyl-2H-pyrazol-3-yl)-amide
CID 11405070
US9873709, Example 2-85
CID 117950687
US9873709, Example 2-267
CID 121434776
US9873709, Example 2-459
CID 121434887
US9873709, Example 2-464
CID 121434899

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049392) is 2-[5-methyl-4-[4-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RYTXQEPPIYWOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2/c1-14-17(13-26-32(14)21-27-19(33)18-3-2-8-31(18)28-21)20(34)30-11-9-29(10-12-30)16-6-4-15(5-7-16)22(23,24)25/h2-8,13H,9-12H2,1H3,(H,27,28,33).
What are the key properties of 2-[5-methyl-4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 471.44 g/mol, XLogP of 2.50, 3 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-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).