ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate

C18H18N4O3 — CID 67406008

IUPACethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(-c2cc(C)c3ccccc3n2)[nH]n1
InChIInChI=1S/C18H18N4O3/c1-3-25-18(24)10-17(23)20-16-9-15(21-22-16)14-8-11(2)12-6-4-5-7-13(12)19-14/h4-9H,3,10H2,1-2H3,(H2,20,21,22,23)
InChIKeySHICWKVWDAOUEG-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.83
Rot. Bonds5

About ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate

ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate (PubChem CID 67406008) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
PubChem CID67406008
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Nameethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(-c2cc(C)c3ccccc3n2)[nH]n1
InChIInChI=1S/C18H18N4O3/c1-3-25-18(24)10-17(23)20-16-9-15(21-22-16)14-8-11(2)12-6-4-5-7-13(12)19-14/h4-9H,3,10H2,1-2H3,(H2,20,21,22,23)
InChIKeySHICWKVWDAOUEG-UHFFFAOYSA-N
XLogP2.83
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate (CID 67406008) is ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cc(-c2cc(C)c3ccccc3n2)[nH]n1.
What is the InChIKey of ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
The InChIKey is SHICWKVWDAOUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-3-25-18(24)10-17(23)20-16-9-15(21-22-16)14-8-11(2)12-6-4-5-7-13(12)19-14/h4-9H,3,10H2,1-2H3,(H2,20,21,22,23).
What are the key properties of ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate?
ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate has a molecular weight of 338.37 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(4-methylquinolin-2-yl)-1H-pyrazol-3-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 67406008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).