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

C22H20F3N7O5S — CID 137049778

IUPAC2-[5-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H20F3N7O5S/c1-14-15(13-26-32(14)21-27-19(33)16-5-4-8-31(16)28-21)20(34)29-9-11-30(12-10-29)38(35,36)18-7-3-2-6-17(18)37-22(23,24)25/h2-8,13H,9-12H2,1H3,(H,27,28,33)
InChIKeyJTPGTMRTXSMVAV-UHFFFAOYSA-N
MW551.51 g/mol
LogP1.56
Rot. Bonds5

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

2-[5-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049778) has the molecular formula C22H20F3N7O5S and a molecular weight of 551.51 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine-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-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049778
Molecular FormulaC22H20F3N7O5S
Molecular Weight551.51 g/mol
Exact Mass551.12
IUPAC Name2-[5-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H20F3N7O5S/c1-14-15(13-26-32(14)21-27-19(33)16-5-4-8-31(16)28-21)20(34)29-9-11-30(12-10-29)38(35,36)18-7-3-2-6-17(18)37-22(23,24)25/h2-8,13H,9-12H2,1H3,(H,27,28,33)
InChIKeyJTPGTMRTXSMVAV-UHFFFAOYSA-N
XLogP1.56
TPSA134.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.51
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine-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-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049778) is 2-[5-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine-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-(trifluoromethoxy)phenyl]sulfonylpiperazine-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-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is JTPGTMRTXSMVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O5S/c1-14-15(13-26-32(14)21-27-19(33)16-5-4-8-31(16)28-21)20(34)29-9-11-30(12-10-29)38(35,36)18-7-3-2-6-17(18)37-22(23,24)25/h2-8,13H,9-12H2,1H3,(H,27,28,33).
What are the key properties of 2-[5-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 551.51 g/mol, XLogP of 1.56, 5 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-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).