[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate

C23H21FN2O5 — CID 55595695

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
SMILESCCc1c(C(=O)Oc2ccc(/C=C/C(=O)OC)cc2OC)cnn1-c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O5/c1-4-19-18(14-25-26(19)17-9-7-16(24)8-10-17)23(28)31-20-11-5-15(13-21(20)29-2)6-12-22(27)30-3/h5-14H,4H2,1-3H3/b12-6+
InChIKeyFVOBPQPZTOWVOI-WUXMJOGZSA-N
MW424.43 g/mol
LogP3.99
Rot. Bonds7

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 55595695) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
PubChem CID55595695
Molecular FormulaC23H21FN2O5
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
SMILESCCc1c(C(=O)Oc2ccc(/C=C/C(=O)OC)cc2OC)cnn1-c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O5/c1-4-19-18(14-25-26(19)17-9-7-16(24)8-10-17)23(28)31-20-11-5-15(13-21(20)29-2)6-12-22(27)30-3/h5-14H,4H2,1-3H3/b12-6+
InChIKeyFVOBPQPZTOWVOI-WUXMJOGZSA-N
XLogP3.99
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
(4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 55581618
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60591906
[2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689888
methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate
CID 26213210
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 36835053
5-ethyl-1-(4-fluorophenyl)-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]pyrazole-4-carboxamide
CID 56552513
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate (CID 55595695) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate is CCc1c(C(=O)Oc2ccc(/C=C/C(=O)OC)cc2OC)cnn1-c1ccc(F)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is FVOBPQPZTOWVOI-WUXMJOGZSA-N. The full InChI is InChI=1S/C23H21FN2O5/c1-4-19-18(14-25-26(19)17-9-7-16(24)8-10-17)23(28)31-20-11-5-15(13-21(20)29-2)6-12-22(27)30-3/h5-14H,4H2,1-3H3/b12-6+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 424.43 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 55595695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).