methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate

C22H18ClFN2O4 — CID 76877744

IUPACmethyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)C=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1
InChIInChI=1S/C22H18ClFN2O4/c1-14-19(22(23)26(25-14)17-7-5-16(24)6-8-17)11-12-20(27)15-3-9-18(10-4-15)30-13-21(28)29-2/h3-12H,13H2,1-2H3
InChIKeyWVBKQZUCEPEQSV-UHFFFAOYSA-N
MW428.85 g/mol
LogP4.42
Rot. Bonds7

About methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate

methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate (PubChem CID 76877744) has the molecular formula C22H18ClFN2O4 and a molecular weight of 428.85 g/mol. Its IUPAC name is methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate
PubChem CID76877744
Molecular FormulaC22H18ClFN2O4
Molecular Weight428.85 g/mol
Exact Mass428.09
IUPAC Namemethyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)C=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1
InChIInChI=1S/C22H18ClFN2O4/c1-14-19(22(23)26(25-14)17-7-5-16(24)6-8-17)11-12-20(27)15-3-9-18(10-4-15)30-13-21(28)29-2/h3-12H,13H2,1-2H3
InChIKeyWVBKQZUCEPEQSV-UHFFFAOYSA-N
XLogP4.42
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 54.42
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

2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetic acid
CID 9447713
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile
CID 9447465
N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide
CID 6893283
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878069
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 7946950
propan-2-yl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 43018413
[2-(tert-butylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492139
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 8952965
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 46662584
[(2R)-3-oxobutan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755668
methyl 2-(4-fluorophenoxy)acetate
CID 580550

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate (CID 76877744) is methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate is COC(=O)COc1ccc(C(=O)C=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1.
What is the InChIKey of methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate?
The InChIKey is WVBKQZUCEPEQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4/c1-14-19(22(23)26(25-14)17-7-5-16(24)6-8-17)11-12-20(27)15-3-9-18(10-4-15)30-13-21(28)29-2/h3-12H,13H2,1-2H3.
What are the key properties of methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate?
methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate has a molecular weight of 428.85 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetate is sourced from PubChem (CID 76877744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).