4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one

C21H21Cl2N3O — CID 22052073

IUPAC4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one
SMILESCCCC(C1CC1)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ccnc21
InChIInChI=1S/C21H21Cl2N3O/c1-3-4-18(13-5-6-13)26-20-19(25-12(2)21(26)27)16(9-10-24-20)15-8-7-14(22)11-17(15)23/h7-11,13,18H,3-6H2,1-2H3
InChIKeyNLZBSIOTBMXFKJ-UHFFFAOYSA-N
MW402.33 g/mol
LogP5.82
Rot. Bonds5

About 4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one

4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one (PubChem CID 22052073) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is 4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Name4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one
PubChem CID22052073
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one
SMILESCCCC(C1CC1)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ccnc21
InChIInChI=1S/C21H21Cl2N3O/c1-3-4-18(13-5-6-13)26-20-19(25-12(2)21(26)27)16(9-10-24-20)15-8-7-14(22)11-17(15)23/h7-11,13,18H,3-6H2,1-2H3
InChIKeyNLZBSIOTBMXFKJ-UHFFFAOYSA-N
XLogP5.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one?
The IUPAC name of 4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one (CID 22052073) is 4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one.
What is the SMILES notation for 4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one?
The canonical SMILES for 4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one is CCCC(C1CC1)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ccnc21.
What is the InChIKey of 4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one?
The InChIKey is NLZBSIOTBMXFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-3-4-18(13-5-6-13)26-20-19(25-12(2)21(26)27)16(9-10-24-20)15-8-7-14(22)11-17(15)23/h7-11,13,18H,3-6H2,1-2H3.
What are the key properties of 4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one?
4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one has a molecular weight of 402.33 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylbutyl)-8-(2,4-dichlorophenyl)-2-methylpyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 22052073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).