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

C29H28N2O4 — CID 14871149

IUPACethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C(/c1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1)c1ccccc1OC
InChIInChI=1S/C29H28N2O4/c1-5-35-29(32)18-25(24-8-6-7-9-28(24)34-4)26-19-27(21-12-10-20(2)11-13-21)31(30-26)22-14-16-23(33-3)17-15-22/h6-19H,5H2,1-4H3/b25-18+
InChIKeyFLGMGXRMNFPBDK-XIEYBQDHSA-N
MW468.55 g/mol
LogP5.86
Rot. Bonds8

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

ethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate (PubChem CID 14871149) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate
PubChem CID14871149
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Nameethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C(/c1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1)c1ccccc1OC
InChIInChI=1S/C29H28N2O4/c1-5-35-29(32)18-25(24-8-6-7-9-28(24)34-4)26-19-27(21-12-10-20(2)11-13-21)31(30-26)22-14-16-23(33-3)17-15-22/h6-19H,5H2,1-4H3/b25-18+
InChIKeyFLGMGXRMNFPBDK-XIEYBQDHSA-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-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate
CID 14871154
ethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate
CID 14871132
[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-(2-methoxyphenyl)methanone
CID 14871128
ethyl (E)-3-(2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102309809
1-(4-methylphenyl)-5-(4-phenoxyphenyl)pyrazole-3-carbohydrazide
CID 23992415
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl] acetate
CID 150185883
ethyl 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 52951154
3-methoxy-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazole
CID 173202359
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
methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate
CID 14871173
5-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazole-3-carbohydrazide
CID 166610813

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate (CID 14871149) is ethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate is CCOC(=O)/C=C(/c1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1)c1ccccc1OC.
What is the InChIKey of ethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate?
The InChIKey is FLGMGXRMNFPBDK-XIEYBQDHSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-5-35-29(32)18-25(24-8-6-7-9-28(24)34-4)26-19-27(21-12-10-20(2)11-13-21)31(30-26)22-14-16-23(33-3)17-15-22/h6-19H,5H2,1-4H3/b25-18+.
What are the key properties of ethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate?
ethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]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-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate is sourced from PubChem (CID 14871149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).