2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide

C27H28ClN5O2 — CID 137444056

IUPAC2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide
SMILESCCCCC1CN(CC(=O)NC(C#N)Cc2ccccc2)C(=O)c2cc(-c3ccc(Cl)cc3)nn21
InChIInChI=1S/C27H28ClN5O2/c1-2-3-9-23-17-32(18-26(34)30-22(16-29)14-19-7-5-4-6-8-19)27(35)25-15-24(31-33(23)25)20-10-12-21(28)13-11-20/h4-8,10-13,15,22-23H,2-3,9,14,17-18H2,1H3,(H,30,34)
InChIKeyICOXYAAGQBJSHN-UHFFFAOYSA-N
MW490.01 g/mol
LogP4.64
Rot. Bonds9

About 2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide

2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide (PubChem CID 137444056) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide
PubChem CID137444056
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC Name2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide
SMILESCCCCC1CN(CC(=O)NC(C#N)Cc2ccccc2)C(=O)c2cc(-c3ccc(Cl)cc3)nn21
InChIInChI=1S/C27H28ClN5O2/c1-2-3-9-23-17-32(18-26(34)30-22(16-29)14-19-7-5-4-6-8-19)27(35)25-15-24(31-33(23)25)20-10-12-21(28)13-11-20/h4-8,10-13,15,22-23H,2-3,9,14,17-18H2,1H3,(H,30,34)
InChIKeyICOXYAAGQBJSHN-UHFFFAOYSA-N
XLogP4.64
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide?
The IUPAC name of 2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide (CID 137444056) is 2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide.
What is the SMILES notation for 2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide?
The canonical SMILES for 2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide is CCCCC1CN(CC(=O)NC(C#N)Cc2ccccc2)C(=O)c2cc(-c3ccc(Cl)cc3)nn21.
What is the InChIKey of 2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide?
The InChIKey is ICOXYAAGQBJSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-2-3-9-23-17-32(18-26(34)30-22(16-29)14-19-7-5-4-6-8-19)27(35)25-15-24(31-33(23)25)20-10-12-21(28)13-11-20/h4-8,10-13,15,22-23H,2-3,9,14,17-18H2,1H3,(H,30,34).
What are the key properties of 2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide?
2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide has a molecular weight of 490.01 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-butyl-2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-(1-cyano-2-phenylethyl)acetamide is sourced from PubChem (CID 137444056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).