ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate

C21H23N3O4 — CID 50970913

IUPACethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate
SMILESCCCn1cc(Cn2cc(Oc3ccccc3)c(=O)c(C(=O)OCC)c2)cn1
InChIInChI=1S/C21H23N3O4/c1-3-10-24-13-16(11-22-24)12-23-14-18(21(26)27-4-2)20(25)19(15-23)28-17-8-6-5-7-9-17/h5-9,11,13-15H,3-4,10,12H2,1-2H3
InChIKeyRTAOYOMHOBUMOC-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.47
Rot. Bonds8

About ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate

ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate (PubChem CID 50970913) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate
PubChem CID50970913
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nameethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate
SMILESCCCn1cc(Cn2cc(Oc3ccccc3)c(=O)c(C(=O)OCC)c2)cn1
InChIInChI=1S/C21H23N3O4/c1-3-10-24-13-16(11-22-24)12-23-14-18(21(26)27-4-2)20(25)19(15-23)28-17-8-6-5-7-9-17/h5-9,11,13-15H,3-4,10,12H2,1-2H3
InChIKeyRTAOYOMHOBUMOC-UHFFFAOYSA-N
XLogP3.47
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate
CID 50953996
ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
CID 95141530
ethyl 1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-oxo-5-phenoxypyridine-3-carboxylate
CID 50953951
1-[2-(1-propylpyrazol-4-yl)oxyphenyl]propan-1-one
CID 116801605
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
ethyl 1-methyl-5-[[2-(N-methyl-2-phenoxyanilino)acetyl]amino]pyrazole-4-carboxylate
CID 56578955
ethyl 2-(4-bromophenoxy)benzoate
CID 23464800
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate
CID 83440945
ethyl 1-[(2-phenoxyphenyl)methyl]pyrazole-3-carboxylate
CID 58083572
ethyl 1-methyl-5-[(1-propylpyrazol-4-yl)oxymethyl]pyrazole-4-carboxylate
CID 116800021
ethyl 2-[2-(4-aminopyrazol-1-yl)ethylamino]pyridine-3-carboxylate
CID 115320159

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate (CID 50970913) is ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate is CCCn1cc(Cn2cc(Oc3ccccc3)c(=O)c(C(=O)OCC)c2)cn1.
What is the InChIKey of ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate?
The InChIKey is RTAOYOMHOBUMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-3-10-24-13-16(11-22-24)12-23-14-18(21(26)27-4-2)20(25)19(15-23)28-17-8-6-5-7-9-17/h5-9,11,13-15H,3-4,10,12H2,1-2H3.
What are the key properties of ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate?
ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 50970913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).