ethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate

C20H20N2O3 — CID 67915974

IUPACethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate
SMILESCCOC(=O)C(C)c1cn[nH]c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H20N2O3/c1-3-24-20(23)14(2)18-13-21-22-19(18)15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,21,22)
InChIKeyYHVMEYCBITYQDA-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.54
Rot. Bonds6

About ethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate

ethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate (PubChem CID 67915974) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate
PubChem CID67915974
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate
SMILESCCOC(=O)C(C)c1cn[nH]c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H20N2O3/c1-3-24-20(23)14(2)18-13-21-22-19(18)15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,21,22)
InChIKeyYHVMEYCBITYQDA-UHFFFAOYSA-N
XLogP4.54
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-fluoro-2-(4-phenoxyphenoxy)acetate
CID 79361865
ethyl (2S)-2-phenylpropanoate
CID 7204861
1-(5-phenyl-1H-pyrazol-4-yl)hexan-1-amine
CID 122552660
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 86271990
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
5-ethoxy-2-(4-phenoxy-1H-pyrazol-5-yl)phenol
CID 764663
3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid
CID 171878430
ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate
CID 22831672
ethyl 2-[4-hydroxy-3-(5-phenyl-1H-pyrazol-4-yl)phenoxy]acetate
CID 71739294
1-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-phenylmethyl]amino]phenyl]butan-1-one
CID 69241216

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate (CID 67915974) is ethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate is CCOC(=O)C(C)c1cn[nH]c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate?
The InChIKey is YHVMEYCBITYQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-24-20(23)14(2)18-13-21-22-19(18)15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate?
ethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate has a molecular weight of 336.39 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]propanoate is sourced from PubChem (CID 67915974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).