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

C20H19ClN8O2 — CID 137049393

IUPAC2-[4-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H19ClN8O2/c1-13-15(12-23-29(13)20-24-18(30)16-3-2-6-28(16)25-20)19(31)27-9-7-26(8-10-27)17-5-4-14(21)11-22-17/h2-6,11-12H,7-10H2,1H3,(H,24,25,30)
InChIKeyGUZWLWAUHKZYEB-UHFFFAOYSA-N
MW438.88 g/mol
LogP1.53
Rot. Bonds3

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

2-[4-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049393) has the molecular formula C20H19ClN8O2 and a molecular weight of 438.88 g/mol. Its IUPAC name is 2-[4-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049393
Molecular FormulaC20H19ClN8O2
Molecular Weight438.88 g/mol
Exact Mass438.13
IUPAC Name2-[4-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H19ClN8O2/c1-13-15(12-23-29(13)20-24-18(30)16-3-2-6-28(16)25-20)19(31)27-9-7-26(8-10-27)17-5-4-14(21)11-22-17/h2-6,11-12H,7-10H2,1H3,(H,24,25,30)
InChIKeyGUZWLWAUHKZYEB-UHFFFAOYSA-N
XLogP1.53
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-chloro-2-pyridinyl)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-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049393) is 2-[4-[4-(5-chloro-2-pyridinyl)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-(5-chloro-2-pyridinyl)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-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is GUZWLWAUHKZYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8O2/c1-13-15(12-23-29(13)20-24-18(30)16-3-2-6-28(16)25-20)19(31)27-9-7-26(8-10-27)17-5-4-14(21)11-22-17/h2-6,11-12H,7-10H2,1H3,(H,24,25,30).
What are the key properties of 2-[4-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 438.88 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).