5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C23H20ClN7O — CID 162357215

IUPAC5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCn1ccc(-c2ccc(Cl)c(CNc3nc4nc(Cc5ccccc5)cc(=O)n4[nH]3)c2)n1
InChIInChI=1S/C23H20ClN7O/c1-30-10-9-20(28-30)16-7-8-19(24)17(12-16)14-25-22-27-23-26-18(13-21(32)31(23)29-22)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3,(H2,25,26,27,29)
InChIKeySOXDVBYVZVNDNX-UHFFFAOYSA-N
MW445.91 g/mol
LogP3.67
Rot. Bonds6

About 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 162357215) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID162357215
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC Name5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCn1ccc(-c2ccc(Cl)c(CNc3nc4nc(Cc5ccccc5)cc(=O)n4[nH]3)c2)n1
InChIInChI=1S/C23H20ClN7O/c1-30-10-9-20(28-30)16-7-8-19(24)17(12-16)14-25-22-27-23-26-18(13-21(32)31(23)29-22)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3,(H2,25,26,27,29)
InChIKeySOXDVBYVZVNDNX-UHFFFAOYSA-N
XLogP3.67
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 162357215) is 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cn1ccc(-c2ccc(Cl)c(CNc3nc4nc(Cc5ccccc5)cc(=O)n4[nH]3)c2)n1.
What is the InChIKey of 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SOXDVBYVZVNDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-30-10-9-20(28-30)16-7-8-19(24)17(12-16)14-25-22-27-23-26-18(13-21(32)31(23)29-22)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3,(H2,25,26,27,29).
What are the key properties of 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 445.91 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 162357215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).