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

C20H20N8O4S — CID 137049774

IUPAC2-[5-methyl-4-(4-pyridin-3-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H20N8O4S/c1-14-16(13-22-28(14)20-23-18(29)17-5-3-7-27(17)24-20)19(30)25-8-10-26(11-9-25)33(31,32)15-4-2-6-21-12-15/h2-7,12-13H,8-11H2,1H3,(H,23,24,29)
InChIKeyQROBJQKZWSPADL-UHFFFAOYSA-N
MW468.50 g/mol
LogP0.06
Rot. Bonds4

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

2-[5-methyl-4-(4-pyridin-3-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049774) has the molecular formula C20H20N8O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-[5-methyl-4-(4-pyridin-3-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-pyridin-3-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049774
Molecular FormulaC20H20N8O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC Name2-[5-methyl-4-(4-pyridin-3-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H20N8O4S/c1-14-16(13-22-28(14)20-23-18(29)17-5-3-7-27(17)24-20)19(30)25-8-10-26(11-9-25)33(31,32)15-4-2-6-21-12-15/h2-7,12-13H,8-11H2,1H3,(H,23,24,29)
InChIKeyQROBJQKZWSPADL-UHFFFAOYSA-N
XLogP0.06
TPSA138.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 50.06
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-pyridin-3-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-pyridin-3-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049774) is 2-[5-methyl-4-(4-pyridin-3-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-pyridin-3-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-pyridin-3-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)c3cccnc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-(4-pyridin-3-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is QROBJQKZWSPADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O4S/c1-14-16(13-22-28(14)20-23-18(29)17-5-3-7-27(17)24-20)19(30)25-8-10-26(11-9-25)33(31,32)15-4-2-6-21-12-15/h2-7,12-13H,8-11H2,1H3,(H,23,24,29).
What are the key properties of 2-[5-methyl-4-(4-pyridin-3-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-(4-pyridin-3-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 468.50 g/mol, XLogP of 0.06, 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-pyridin-3-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).