2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H20FN7O4S — CID 137049843

IUPAC2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H20FN7O4S/c1-14-17(13-23-29(14)21-24-19(30)18-3-2-8-28(18)25-21)20(31)26-9-11-27(12-10-26)34(32,33)16-6-4-15(22)5-7-16/h2-8,13H,9-12H2,1H3,(H,24,25,30)
InChIKeyJZQLXDVEZSBYDH-UHFFFAOYSA-N
MW485.50 g/mol
LogP0.80
Rot. Bonds4

About 2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049843) has the molecular formula C21H20FN7O4S and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049843
Molecular FormulaC21H20FN7O4S
Molecular Weight485.50 g/mol
Exact Mass485.13
IUPAC Name2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H20FN7O4S/c1-14-17(13-23-29(14)21-24-19(30)18-3-2-8-28(18)25-21)20(31)26-9-11-27(12-10-26)34(32,33)16-6-4-15(22)5-7-16/h2-8,13H,9-12H2,1H3,(H,24,25,30)
InChIKeyJZQLXDVEZSBYDH-UHFFFAOYSA-N
XLogP0.80
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049843) is 2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is JZQLXDVEZSBYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O4S/c1-14-17(13-23-29(14)21-24-19(30)18-3-2-8-28(18)25-21)20(31)26-9-11-27(12-10-26)34(32,33)16-6-4-15(22)5-7-16/h2-8,13H,9-12H2,1H3,(H,24,25,30).
What are the key properties of 2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 485.50 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).