ethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate

C25H24N4O4 — CID 118333018

IUPACethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C(/c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)cc2n1
InChIInChI=1S/C25H24N4O4/c1-5-33-25(30)12-21(16-8-19(31-3)11-20(9-16)32-4)22-6-7-23-24(28-22)10-17(13-26-23)18-14-27-29(2)15-18/h6-15H,5H2,1-4H3/b21-12-
InChIKeyXGGRQHWMNOATPT-MTJSOVHGSA-N
MW444.49 g/mol
LogP4.04
Rot. Bonds7

About ethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate

ethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate (PubChem CID 118333018) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate
PubChem CID118333018
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Nameethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C(/c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)cc2n1
InChIInChI=1S/C25H24N4O4/c1-5-33-25(30)12-21(16-8-19(31-3)11-20(9-16)32-4)22-6-7-23-24(28-22)10-17(13-26-23)18-14-27-29(2)15-18/h6-15H,5H2,1-4H3/b21-12-
InChIKeyXGGRQHWMNOATPT-MTJSOVHGSA-N
XLogP4.04
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate (CID 118333018) is ethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate is CCOC(=O)/C=C(/c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)cc2n1.
What is the InChIKey of ethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate?
The InChIKey is XGGRQHWMNOATPT-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-5-33-25(30)12-21(16-8-19(31-3)11-20(9-16)32-4)22-6-7-23-24(28-22)10-17(13-26-23)18-14-27-29(2)15-18/h6-15H,5H2,1-4H3/b21-12-.
What are the key properties of ethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate?
ethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate has a molecular weight of 444.49 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3,5-dimethoxyphenyl)-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]prop-2-enoate is sourced from PubChem (CID 118333018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).