[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone

C28H26Cl2N8O — CID 46092881

IUPAC[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
SMILESCCCc1c(C(=O)N2CCN(c3nc4nccc(-c5ccc(Cl)c(Cl)c5)n4n3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C28H26Cl2N8O/c1-2-6-25-21(18-32-37(25)20-7-4-3-5-8-20)26(39)35-13-15-36(16-14-35)28-33-27-31-12-11-24(38(27)34-28)19-9-10-22(29)23(30)17-19/h3-5,7-12,17-18H,2,6,13-16H2,1H3
InChIKeyICBQDSHJZAJYPY-UHFFFAOYSA-N
MW561.48 g/mol
LogP5.20
Rot. Bonds6

About [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone

[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone (PubChem CID 46092881) has the molecular formula C28H26Cl2N8O and a molecular weight of 561.48 g/mol. Its IUPAC name is [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
PubChem CID46092881
Molecular FormulaC28H26Cl2N8O
Molecular Weight561.48 g/mol
Exact Mass560.16
IUPAC Name[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
SMILESCCCc1c(C(=O)N2CCN(c3nc4nccc(-c5ccc(Cl)c(Cl)c5)n4n3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C28H26Cl2N8O/c1-2-6-25-21(18-32-37(25)20-7-4-3-5-8-20)26(39)35-13-15-36(16-14-35)28-33-27-31-12-11-24(38(27)34-28)19-9-10-22(29)23(30)17-19/h3-5,7-12,17-18H,2,6,13-16H2,1H3
InChIKeyICBQDSHJZAJYPY-UHFFFAOYSA-N
XLogP5.20
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone?
The IUPAC name of [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone (CID 46092881) is [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone is CCCc1c(C(=O)N2CCN(c3nc4nccc(-c5ccc(Cl)c(Cl)c5)n4n3)CC2)cnn1-c1ccccc1.
What is the InChIKey of [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone?
The InChIKey is ICBQDSHJZAJYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N8O/c1-2-6-25-21(18-32-37(25)20-7-4-3-5-8-20)26(39)35-13-15-36(16-14-35)28-33-27-31-12-11-24(38(27)34-28)19-9-10-22(29)23(30)17-19/h3-5,7-12,17-18H,2,6,13-16H2,1H3.
What are the key properties of [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone?
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone has a molecular weight of 561.48 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 46092881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).