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

C21H19F2N7O4S — CID 137049856

IUPAC2-[4-[4-(2,4-difluorophenyl)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)cc3F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H19F2N7O4S/c1-13-15(12-24-30(13)21-25-19(31)17-3-2-6-29(17)26-21)20(32)27-7-9-28(10-8-27)35(33,34)18-5-4-14(22)11-16(18)23/h2-6,11-12H,7-10H2,1H3,(H,25,26,31)
InChIKeyQXMUKRUQIAHCPP-UHFFFAOYSA-N
MW503.49 g/mol
LogP0.94
Rot. Bonds4

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

2-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049856) has the molecular formula C21H19F2N7O4S and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049856
Molecular FormulaC21H19F2N7O4S
Molecular Weight503.49 g/mol
Exact Mass503.12
IUPAC Name2-[4-[4-(2,4-difluorophenyl)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)cc3F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H19F2N7O4S/c1-13-15(12-24-30(13)21-25-19(31)17-3-2-6-29(17)26-21)20(32)27-7-9-28(10-8-27)35(33,34)18-5-4-14(22)11-16(18)23/h2-6,11-12H,7-10H2,1H3,(H,25,26,31)
InChIKeyQXMUKRUQIAHCPP-UHFFFAOYSA-N
XLogP0.94
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049856) is 2-[4-[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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)cc3F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is QXMUKRUQIAHCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O4S/c1-13-15(12-24-30(13)21-25-19(31)17-3-2-6-29(17)26-21)20(32)27-7-9-28(10-8-27)35(33,34)18-5-4-14(22)11-16(18)23/h2-6,11-12H,7-10H2,1H3,(H,25,26,31).
What are the key properties of 2-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 503.49 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).