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

C24H22ClN7O — CID 162357227

IUPAC2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCn1ccc(-c2ccc(Cl)c(CNc3nc4nc(CCc5ccccc5)cc(=O)n4[nH]3)c2)n1
InChIInChI=1S/C24H22ClN7O/c1-31-12-11-21(29-31)17-8-10-20(25)18(13-17)15-26-23-28-24-27-19(14-22(33)32(24)30-23)9-7-16-5-3-2-4-6-16/h2-6,8,10-14H,7,9,15H2,1H3,(H2,26,27,28,30)
InChIKeyRKWQTJRTEKUTHG-UHFFFAOYSA-N
MW459.94 g/mol
LogP3.87
Rot. Bonds7

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

2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 162357227) has the molecular formula C24H22ClN7O and a molecular weight of 459.94 g/mol. Its IUPAC name is 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID162357227
Molecular FormulaC24H22ClN7O
Molecular Weight459.94 g/mol
Exact Mass459.16
IUPAC Name2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCn1ccc(-c2ccc(Cl)c(CNc3nc4nc(CCc5ccccc5)cc(=O)n4[nH]3)c2)n1
InChIInChI=1S/C24H22ClN7O/c1-31-12-11-21(29-31)17-8-10-20(25)18(13-17)15-26-23-28-24-27-19(14-22(33)32(24)30-23)9-7-16-5-3-2-4-6-16/h2-6,8,10-14H,7,9,15H2,1H3,(H2,26,27,28,30)
InChIKeyRKWQTJRTEKUTHG-UHFFFAOYSA-N
XLogP3.87
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 162357227) is 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cn1ccc(-c2ccc(Cl)c(CNc3nc4nc(CCc5ccccc5)cc(=O)n4[nH]3)c2)n1.
What is the InChIKey of 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RKWQTJRTEKUTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O/c1-31-12-11-21(29-31)17-8-10-20(25)18(13-17)15-26-23-28-24-27-19(14-22(33)32(24)30-23)9-7-16-5-3-2-4-6-16/h2-6,8,10-14H,7,9,15H2,1H3,(H2,26,27,28,30).
What are the key properties of 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 459.94 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 162357227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).