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

C20H19N7O4 — CID 137049819

IUPAC2-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H19N7O4/c1-13-14(12-21-27(13)20-22-17(28)15-4-2-6-26(15)23-20)18(29)24-7-9-25(10-8-24)19(30)16-5-3-11-31-16/h2-6,11-12H,7-10H2,1H3,(H,22,23,28)
InChIKeyCHYSYMIHLIWSIM-UHFFFAOYSA-N
MW421.42 g/mol
LogP0.71
Rot. Bonds3

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

2-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049819) has the molecular formula C20H19N7O4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049819
Molecular FormulaC20H19N7O4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name2-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H19N7O4/c1-13-14(12-21-27(13)20-22-17(28)15-4-2-6-26(15)23-20)18(29)24-7-9-25(10-8-24)19(30)16-5-3-11-31-16/h2-6,11-12H,7-10H2,1H3,(H,22,23,28)
InChIKeyCHYSYMIHLIWSIM-UHFFFAOYSA-N
XLogP0.71
TPSA121.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(furan-2-carbonyl)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-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049819) is 2-[4-[4-(furan-2-carbonyl)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-(furan-2-carbonyl)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-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is CHYSYMIHLIWSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O4/c1-13-14(12-21-27(13)20-22-17(28)15-4-2-6-26(15)23-20)18(29)24-7-9-25(10-8-24)19(30)16-5-3-11-31-16/h2-6,11-12H,7-10H2,1H3,(H,22,23,28).
What are the key properties of 2-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 421.42 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).