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

C19H19N7O4S2 — CID 137128014

IUPAC2-[5-methyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H19N7O4S2/c1-13-14(12-20-26(13)19-21-17(27)15-4-2-6-25(15)22-19)18(28)23-7-9-24(10-8-23)32(29,30)16-5-3-11-31-16/h2-6,11-12H,7-10H2,1H3,(H,21,22,27)
InChIKeyWDRNZDQOUZNRNR-UHFFFAOYSA-N
MW473.54 g/mol
LogP0.72
Rot. Bonds4

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

2-[5-methyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137128014) has the molecular formula C19H19N7O4S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-[5-methyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137128014
Molecular FormulaC19H19N7O4S2
Molecular Weight473.54 g/mol
Exact Mass473.09
IUPAC Name2-[5-methyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H19N7O4S2/c1-13-14(12-20-26(13)19-21-17(27)15-4-2-6-25(15)22-19)18(28)23-7-9-24(10-8-23)32(29,30)16-5-3-11-31-16/h2-6,11-12H,7-10H2,1H3,(H,21,22,27)
InChIKeyWDRNZDQOUZNRNR-UHFFFAOYSA-N
XLogP0.72
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 50.72
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-thiophen-2-ylsulfonylpiperazine-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-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137128014) is 2-[5-methyl-4-(4-thiophen-2-ylsulfonylpiperazine-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-thiophen-2-ylsulfonylpiperazine-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-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is WDRNZDQOUZNRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O4S2/c1-13-14(12-20-26(13)19-21-17(27)15-4-2-6-25(15)22-19)18(28)23-7-9-24(10-8-23)32(29,30)16-5-3-11-31-16/h2-6,11-12H,7-10H2,1H3,(H,21,22,27).
What are the key properties of 2-[5-methyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 473.54 g/mol, XLogP of 0.72, 4 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-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137128014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).