ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate

C27H26N4O5 — CID 108769638

IUPACethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate
SMILESC=CCOc1ccccc1OCC(=O)Nc1c(C(=O)OCC)cnn1-c1cc(C)c2ccccc2n1
InChIInChI=1S/C27H26N4O5/c1-4-14-35-22-12-8-9-13-23(22)36-17-25(32)30-26-20(27(33)34-5-2)16-28-31(26)24-15-18(3)19-10-6-7-11-21(19)29-24/h4,6-13,15-16H,1,5,14,17H2,2-3H3,(H,30,32)
InChIKeyLYQOIIPYTCRRPH-UHFFFAOYSA-N
MW486.53 g/mol
LogP4.49
Rot. Bonds10

About ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate

ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate (PubChem CID 108769638) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate
PubChem CID108769638
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Nameethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate
SMILESC=CCOc1ccccc1OCC(=O)Nc1c(C(=O)OCC)cnn1-c1cc(C)c2ccccc2n1
InChIInChI=1S/C27H26N4O5/c1-4-14-35-22-12-8-9-13-23(22)36-17-25(32)30-26-20(27(33)34-5-2)16-28-31(26)24-15-18(3)19-10-6-7-11-21(19)29-24/h4,6-13,15-16H,1,5,14,17H2,2-3H3,(H,30,32)
InChIKeyLYQOIIPYTCRRPH-UHFFFAOYSA-N
XLogP4.49
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate (CID 108769638) is ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate is C=CCOc1ccccc1OCC(=O)Nc1c(C(=O)OCC)cnn1-c1cc(C)c2ccccc2n1.
What is the InChIKey of ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate?
The InChIKey is LYQOIIPYTCRRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-4-14-35-22-12-8-9-13-23(22)36-17-25(32)30-26-20(27(33)34-5-2)16-28-31(26)24-15-18(3)19-10-6-7-11-21(19)29-24/h4,6-13,15-16H,1,5,14,17H2,2-3H3,(H,30,32).
What are the key properties of ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate?
ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate has a molecular weight of 486.53 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate is sourced from PubChem (CID 108769638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).