N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide

C24H20ClN5O2 — CID 56531855

About N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide

N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide (PubChem CID 56531855) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide
• PubChem CID: 56531855
• Molecular Formula: C24H20ClN5O2
• Molecular Weight: 445.91 g/mol
• Exact Mass: 445.13
• IUPAC Name: N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide
• SMILES: Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1
• InChI: InChI=1S/C24H20ClN5O2/c1-14-19(15(2)30-22(27-14)12-24(32)29-30)11-23(31)28-17-8-9-18(21(25)10-17)20(13-26)16-6-4-3-5-7-16/h3-10,12,20H,11H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: KRANQIVTQMNSGK-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.91
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide?

The IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide (CID 56531855) is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide.

What is the SMILES notation for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide?

The canonical SMILES for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide is Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1.

What is the InChIKey of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide?

The InChIKey is KRANQIVTQMNSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c1-14-19(15(2)30-22(27-14)12-24(32)29-30)11-23(31)28-17-8-9-18(21(25)10-17)20(13-26)16-6-4-3-5-7-16/h3-10,12,20H,11H2,1-2H3,(H,28,31)(H,29,32).

What are the key properties of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide?

N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide has a molecular weight of 445.91 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 56531855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).