ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate

C17H20N2O3 — CID 86618830

IUPACethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OCc2ccccc2)nn1CC
InChIInChI=1S/C17H20N2O3/c1-3-19-15(10-11-17(20)21-4-2)12-16(18-19)22-13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3/b11-10+
InChIKeyHQEDCECLSQHPGC-ZHACJKMWSA-N
MW300.36 g/mol
LogP3.06
Rot. Bonds7

About ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate

ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate (PubChem CID 86618830) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate
PubChem CID86618830
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OCc2ccccc2)nn1CC
InChIInChI=1S/C17H20N2O3/c1-3-19-15(10-11-17(20)21-4-2)12-16(18-19)22-13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3/b11-10+
InChIKeyHQEDCECLSQHPGC-ZHACJKMWSA-N
XLogP3.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 58754048
ethyl (E)-3-[1-(2-hydroxyethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoate
CID 66853707
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate
CID 68551908
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)prop-2-enoate
CID 66854349
ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate
CID 11450484
ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate
CID 58566589
ethyl 3-(2-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
ethyl (E)-3-(2-methyl-4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-2-enoate;1,1,1-trifluoroethane
CID 143007328
ethyl (E)-3-(4-phenylmethoxy-1-benzofuran-2-yl)prop-2-enoate
CID 174244418

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate (CID 86618830) is ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc(OCc2ccccc2)nn1CC.
What is the InChIKey of ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate?
The InChIKey is HQEDCECLSQHPGC-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-19-15(10-11-17(20)21-4-2)12-16(18-19)22-13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3/b11-10+.
What are the key properties of ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate?
ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate has a molecular weight of 300.36 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate is sourced from PubChem (CID 86618830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).