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

C21H21N7O4S — CID 137049831

IUPAC2-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H21N7O4S/c1-15-17(14-22-28(15)21-23-19(29)18-8-5-9-27(18)24-21)20(30)25-10-12-26(13-11-25)33(31,32)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3,(H,23,24,29)
InChIKeyOPNQHBIVZDHRID-UHFFFAOYSA-N
MW467.51 g/mol
LogP0.66
Rot. Bonds4

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

2-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049831) has the molecular formula C21H21N7O4S and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049831
Molecular FormulaC21H21N7O4S
Molecular Weight467.51 g/mol
Exact Mass467.14
IUPAC Name2-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H21N7O4S/c1-15-17(14-22-28(15)21-23-19(29)18-8-5-9-27(18)24-21)20(30)25-10-12-26(13-11-25)33(31,32)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3,(H,23,24,29)
InChIKeyOPNQHBIVZDHRID-UHFFFAOYSA-N
XLogP0.66
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049831) is 2-[4-[4-(benzenesulfonyl)piperazine-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-(benzenesulfonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[4-(benzenesulfonyl)piperazine-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)c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is OPNQHBIVZDHRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O4S/c1-15-17(14-22-28(15)21-23-19(29)18-8-5-9-27(18)24-21)20(30)25-10-12-26(13-11-25)33(31,32)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3,(H,23,24,29).
What are the key properties of 2-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 467.51 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).