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

C22H20F3N7O4S — CID 137049785

IUPAC2-[5-methyl-4-[4-[2-(trifluoromethyl)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)c3ccccc3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H20F3N7O4S/c1-14-15(13-26-32(14)21-27-19(33)17-6-4-8-31(17)28-21)20(34)29-9-11-30(12-10-29)37(35,36)18-7-3-2-5-16(18)22(23,24)25/h2-8,13H,9-12H2,1H3,(H,27,28,33)
InChIKeySPCVTGYFGYFNAM-UHFFFAOYSA-N
MW535.51 g/mol
LogP1.68
Rot. Bonds4

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

2-[5-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049785) has the molecular formula C22H20F3N7O4S and a molecular weight of 535.51 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-[2-(trifluoromethyl)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-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049785
Molecular FormulaC22H20F3N7O4S
Molecular Weight535.51 g/mol
Exact Mass535.12
IUPAC Name2-[5-methyl-4-[4-[2-(trifluoromethyl)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)c3ccccc3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H20F3N7O4S/c1-14-15(13-26-32(14)21-27-19(33)17-6-4-8-31(17)28-21)20(34)29-9-11-30(12-10-29)37(35,36)18-7-3-2-5-16(18)22(23,24)25/h2-8,13H,9-12H2,1H3,(H,27,28,33)
InChIKeySPCVTGYFGYFNAM-UHFFFAOYSA-N
XLogP1.68
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 51.68
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)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-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049785) is 2-[5-methyl-4-[4-[2-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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)c3ccccc3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is SPCVTGYFGYFNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O4S/c1-14-15(13-26-32(14)21-27-19(33)17-6-4-8-31(17)28-21)20(34)29-9-11-30(12-10-29)37(35,36)18-7-3-2-5-16(18)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-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 535.51 g/mol, XLogP of 1.68, 4 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)phenyl]sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).