3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one

C22H20Cl2N4O3 — CID 146474745

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(-c3cn[nH]c3C)cc21
InChIInChI=1S/C22H20Cl2N4O3/c1-5-28-16-7-15(14-10-26-27-11(14)2)25-9-12(16)6-13(22(28)29)19-20(23)17(30-3)8-18(31-4)21(19)24/h6-10H,5H2,1-4H3,(H,26,27)
InChIKeyYIOWQZVQYIQACQ-UHFFFAOYSA-N
MW459.33 g/mol
LogP5.11
Rot. Bonds5

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one (PubChem CID 146474745) has the molecular formula C22H20Cl2N4O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one
PubChem CID146474745
Molecular FormulaC22H20Cl2N4O3
Molecular Weight459.33 g/mol
Exact Mass458.09
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(-c3cn[nH]c3C)cc21
InChIInChI=1S/C22H20Cl2N4O3/c1-5-28-16-7-15(14-10-26-27-11(14)2)25-9-12(16)6-13(22(28)29)19-20(23)17(30-3)8-18(31-4)21(19)24/h6-10H,5H2,1-4H3,(H,26,27)
InChIKeyYIOWQZVQYIQACQ-UHFFFAOYSA-N
XLogP5.11
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one (CID 146474745) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one is CCn1c(=O)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(-c3cn[nH]c3C)cc21.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one?
The InChIKey is YIOWQZVQYIQACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3/c1-5-28-16-7-15(14-10-26-27-11(14)2)25-9-12(16)6-13(22(28)29)19-20(23)17(30-3)8-18(31-4)21(19)24/h6-10H,5H2,1-4H3,(H,26,27).
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one has a molecular weight of 459.33 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-ethyl-7-(5-methyl-1H-pyrazol-4-yl)-1,6-naphthyridin-2-one is sourced from PubChem (CID 146474745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).