ethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate

C23H22FN3O3 — CID 86602527

IUPACethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H22FN3O3/c1-3-30-22(29)14-16-4-11-20(12-5-16)26-21(28)13-8-18-15-25-27(2)23(18)17-6-9-19(24)10-7-17/h4-13,15H,3,14H2,1-2H3,(H,26,28)/b13-8+
InChIKeyYHTUQZXWGVVDQH-MDWZMJQESA-N
MW407.45 g/mol
LogP3.98
Rot. Bonds7

About ethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate

ethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate (PubChem CID 86602527) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is ethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate
PubChem CID86602527
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Nameethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H22FN3O3/c1-3-30-22(29)14-16-4-11-20(12-5-16)26-21(28)13-8-18-15-25-27(2)23(18)17-6-9-19(24)10-7-17/h4-13,15H,3,14H2,1-2H3,(H,26,28)/b13-8+
InChIKeyYHTUQZXWGVVDQH-MDWZMJQESA-N
XLogP3.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate (CID 86602527) is ethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate?
The InChIKey is YHTUQZXWGVVDQH-MDWZMJQESA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-3-30-22(29)14-16-4-11-20(12-5-16)26-21(28)13-8-18-15-25-27(2)23(18)17-6-9-19(24)10-7-17/h4-13,15H,3,14H2,1-2H3,(H,26,28)/b13-8+.
What are the key properties of ethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate?
ethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate has a molecular weight of 407.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]acetate is sourced from PubChem (CID 86602527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).