ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate

C29H28N2O4 — CID 14871154

IUPACethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccc(C)cc1)c1cc(-c2ccc(OC)cc2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C29H28N2O4/c1-5-35-29(32)18-26(21-8-6-20(2)7-9-21)27-19-28(22-10-14-24(33-3)15-11-22)31(30-27)23-12-16-25(34-4)17-13-23/h6-19H,5H2,1-4H3/b26-18+
InChIKeyXDGMZCDDPSWNQI-NLRVBDNBSA-N
MW468.55 g/mol
LogP5.86
Rot. Bonds8

About ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate

ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate (PubChem CID 14871154) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate
PubChem CID14871154
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Nameethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccc(C)cc1)c1cc(-c2ccc(OC)cc2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C29H28N2O4/c1-5-35-29(32)18-26(21-8-6-20(2)7-9-21)27-19-28(22-10-14-24(33-3)15-11-22)31(30-27)23-12-16-25(34-4)17-13-23/h6-19H,5H2,1-4H3/b26-18+
InChIKeyXDGMZCDDPSWNQI-NLRVBDNBSA-N
XLogP5.86
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate
CID 14871132
ethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate
CID 14871149
ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094228
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]methanamine
CID 82072095
[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-(2-methoxyphenyl)methanone
CID 14871128
5-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazole-3-carbohydrazide
CID 166610813
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
4-[1-(4-methoxyphenyl)-3-propanoylpyrazol-5-yl]benzenesulfonamide
CID 162670996
ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate
CID 14871160
ethyl 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 52951154
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl] acetate
CID 150185883

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate (CID 14871154) is ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate is CCOC(=O)/C=C(\c1ccc(C)cc1)c1cc(-c2ccc(OC)cc2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is XDGMZCDDPSWNQI-NLRVBDNBSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-5-35-29(32)18-26(21-8-6-20(2)7-9-21)27-19-28(22-10-14-24(33-3)15-11-22)31(30-27)23-12-16-25(34-4)17-13-23/h6-19H,5H2,1-4H3/b26-18+.
What are the key properties of ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate?
ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 468.55 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 14871154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).