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

C28H25FN2O3 — CID 14871132

IUPACethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccc(F)cc1)c1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C28H25FN2O3/c1-4-34-28(32)17-25(20-9-11-22(29)12-10-20)26-18-27(21-7-5-19(2)6-8-21)31(30-26)23-13-15-24(33-3)16-14-23/h5-18H,4H2,1-3H3/b25-17+
InChIKeyUNAPLUAYTVLZKM-KOEQRZSOSA-N
MW456.52 g/mol
LogP5.99
Rot. Bonds7

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

ethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate (PubChem CID 14871132) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate
PubChem CID14871132
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Nameethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccc(F)cc1)c1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C28H25FN2O3/c1-4-34-28(32)17-25(20-9-11-22(29)12-10-20)26-18-27(21-7-5-19(2)6-8-21)31(30-26)23-13-15-24(33-3)16-14-23/h5-18H,4H2,1-3H3/b25-17+
InChIKeyUNAPLUAYTVLZKM-KOEQRZSOSA-N
XLogP5.99
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.99
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-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate
CID 14871154
ethyl (E)-3-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate
CID 14871149
ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate
CID 14871160
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 5-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46084934
ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094228
[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-(2-methoxyphenyl)methanone
CID 14871128
ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate
CID 19886165
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]methanamine
CID 82072095
5-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazole-3-carbohydrazide
CID 166610813
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
1-(4-fluorophenyl)-3-methoxy-5-(4-methylphenyl)pyrazole
CID 174579266

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate (CID 14871132) is ethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate is CCOC(=O)/C=C(\c1ccc(F)cc1)c1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate?
The InChIKey is UNAPLUAYTVLZKM-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H25FN2O3/c1-4-34-28(32)17-25(20-9-11-22(29)12-10-20)26-18-27(21-7-5-19(2)6-8-21)31(30-26)23-13-15-24(33-3)16-14-23/h5-18H,4H2,1-3H3/b25-17+.
What are the key properties of ethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate?
ethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate has a molecular weight of 456.52 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]prop-2-enoate is sourced from PubChem (CID 14871132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).