4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one

C20H19ClN8O — CID 17468198

IUPAC4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCc1cc(N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)n2ncnc2n1
InChIInChI=1S/C20H19ClN8O/c1-14-11-17(29-20(25-14)22-13-24-29)27-9-7-26(8-10-27)16-12-23-28(19(30)18(16)21)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3
InChIKeyKTYJKHIMOITSKI-UHFFFAOYSA-N
MW422.88 g/mol
LogP1.96
Rot. Bonds3

About 4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one

4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 17468198) has the molecular formula C20H19ClN8O and a molecular weight of 422.88 g/mol. Its IUPAC name is 4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one
PubChem CID17468198
Molecular FormulaC20H19ClN8O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCc1cc(N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)n2ncnc2n1
InChIInChI=1S/C20H19ClN8O/c1-14-11-17(29-20(25-14)22-13-24-29)27-9-7-26(8-10-27)16-12-23-28(19(30)18(16)21)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3
InChIKeyKTYJKHIMOITSKI-UHFFFAOYSA-N
XLogP1.96
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one (CID 17468198) is 4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one is Cc1cc(N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)n2ncnc2n1.
What is the InChIKey of 4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is KTYJKHIMOITSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8O/c1-14-11-17(29-20(25-14)22-13-24-29)27-9-7-26(8-10-27)16-12-23-28(19(30)18(16)21)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one?
4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 422.88 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 17468198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).