4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide

C21H25ClN6O2 — CID 16824656

IUPAC4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILESO=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)NCCN1CCCC1
InChIInChI=1S/C21H25ClN6O2/c22-16-6-8-17(9-7-16)27-14-15-28-18(24-25-20(28)21(27)30)4-3-5-19(29)23-10-13-26-11-1-2-12-26/h6-9,14-15H,1-5,10-13H2,(H,23,29)
InChIKeyLSQRMCYRKJWDMT-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.07
Rot. Bonds8

About 4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide

4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide (PubChem CID 16824656) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
PubChem CID16824656
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILESO=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)NCCN1CCCC1
InChIInChI=1S/C21H25ClN6O2/c22-16-6-8-17(9-7-16)27-14-15-28-18(24-25-20(28)21(27)30)4-3-5-19(29)23-10-13-26-11-1-2-12-26/h6-9,14-15H,1-5,10-13H2,(H,23,29)
InChIKeyLSQRMCYRKJWDMT-UHFFFAOYSA-N
XLogP2.07
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The IUPAC name of 4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide (CID 16824656) is 4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide.
What is the SMILES notation for 4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The canonical SMILES for 4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide is O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)NCCN1CCCC1.
What is the InChIKey of 4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The InChIKey is LSQRMCYRKJWDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c22-16-6-8-17(9-7-16)27-14-15-28-18(24-25-20(28)21(27)30)4-3-5-19(29)23-10-13-26-11-1-2-12-26/h6-9,14-15H,1-5,10-13H2,(H,23,29).
What are the key properties of 4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide has a molecular weight of 428.92 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide is sourced from PubChem (CID 16824656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).