2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid

C17H12ClN3O4 — CID 137292390

IUPAC2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(/C=C/c2ccc(O)cc2)nc2cc(Cl)cnc21
InChIInChI=1S/C17H12ClN3O4/c18-11-7-14-16(19-8-11)21(9-15(23)24)17(25)13(20-14)6-3-10-1-4-12(22)5-2-10/h1-8,22H,9H2,(H,23,24)/b6-3+
InChIKeyPDKUBIYWHDLCEN-ZZXKWVIFSA-N
MW357.75 g/mol
LogP2.41
Rot. Bonds4

About 2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid

2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid (PubChem CID 137292390) has the molecular formula C17H12ClN3O4 and a molecular weight of 357.75 g/mol. Its IUPAC name is 2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid
PubChem CID137292390
Molecular FormulaC17H12ClN3O4
Molecular Weight357.75 g/mol
Exact Mass357.05
IUPAC Name2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(/C=C/c2ccc(O)cc2)nc2cc(Cl)cnc21
InChIInChI=1S/C17H12ClN3O4/c18-11-7-14-16(19-8-11)21(9-15(23)24)17(25)13(20-14)6-3-10-1-4-12(22)5-2-10/h1-8,22H,9H2,(H,23,24)/b6-3+
InChIKeyPDKUBIYWHDLCEN-ZZXKWVIFSA-N
XLogP2.41
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid?
The IUPAC name of 2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid (CID 137292390) is 2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid is O=C(O)Cn1c(=O)c(/C=C/c2ccc(O)cc2)nc2cc(Cl)cnc21.
What is the InChIKey of 2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid?
The InChIKey is PDKUBIYWHDLCEN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H12ClN3O4/c18-11-7-14-16(19-8-11)21(9-15(23)24)17(25)13(20-14)6-3-10-1-4-12(22)5-2-10/h1-8,22H,9H2,(H,23,24)/b6-3+.
What are the key properties of 2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid?
2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid has a molecular weight of 357.75 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid is sourced from PubChem (CID 137292390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).