3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal

C18H14ClN3O2 — CID 129017698

IUPAC3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal
SMILESC=Cc1cc(Cl)ccc1-c1nc2cccnc2n(CCC=O)c1=O
InChIInChI=1S/C18H14ClN3O2/c1-2-12-11-13(19)6-7-14(12)16-18(24)22(9-4-10-23)17-15(21-16)5-3-8-20-17/h2-3,5-8,10-11H,1,4,9H2
InChIKeyQWHLCCHLEFUNRD-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.34
Rot. Bonds5

About 3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal

3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal (PubChem CID 129017698) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal.

Molecular Properties

Compound Name3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal
PubChem CID129017698
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal
SMILESC=Cc1cc(Cl)ccc1-c1nc2cccnc2n(CCC=O)c1=O
InChIInChI=1S/C18H14ClN3O2/c1-2-12-11-13(19)6-7-14(12)16-18(24)22(9-4-10-23)17-15(21-16)5-3-8-20-17/h2-3,5-8,10-11H,1,4,9H2
InChIKeyQWHLCCHLEFUNRD-UHFFFAOYSA-N
XLogP3.34
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-4-(2-hydroxyethyl)pyrido[2,3-b]pyrazin-3-one;2-(4-fluorophenyl)-4-(2-hydroxyethyl)pyrido[2,3-b]pyrazin-3-one
CID 157216707
2-(4-chlorophenyl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one;4-(2-hydroxyethyl)-2-phenylpyrido[2,3-b]pyrazin-3-one
CID 157166412
2-[2-(2,4-dichlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetic acid
CID 15099468
2-(4-chlorophenyl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one;2-(4-fluorophenyl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one;4-(2-hydroxyethyl)-2-phenylpyrido[2,3-b]pyrazin-3-one
CID 158140434
2-(3-oxo-2-phenylpyrido[2,3-b]pyrazin-4-yl)acetic acid
CID 134154466
2-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]imidazo[4,5-b]pyridine
CID 79294366
2-[2-(3,5-dihydroxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid
CID 134146352
6-chloro-2-(2-chloro-3-pyridinyl)-3-methylquinazolin-4-one
CID 141476314
2,6-dichloro-3-pyridin-2-ylquinoxaline
CID 556140
2-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(3-hydroxypropyl)pyrido[2,3-b]pyrazin-3-one
CID 129017693
4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carbaldehyde
CID 86730915
2-(2-chloropyrrolo[2,3-b]pyridin-1-yl)acetaldehyde
CID 117223862

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal?
The IUPAC name of 3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal (CID 129017698) is 3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal.
What is the SMILES notation for 3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal?
The canonical SMILES for 3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal is C=Cc1cc(Cl)ccc1-c1nc2cccnc2n(CCC=O)c1=O.
What is the InChIKey of 3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal?
The InChIKey is QWHLCCHLEFUNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-2-12-11-13(19)6-7-14(12)16-18(24)22(9-4-10-23)17-15(21-16)5-3-8-20-17/h2-3,5-8,10-11H,1,4,9H2.
What are the key properties of 3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal?
3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal has a molecular weight of 339.78 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-2-ethenylphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]propanal is sourced from PubChem (CID 129017698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).