2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

C33H25ClF3N3O4 — CID 19580237

IUPAC2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2c2ccccc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H25ClF3N3O4/c1-2-43-29-18-21(11-16-28(29)44-20-30(41)38-25-10-6-9-23(19-25)33(35,36)37)17-27-31(22-7-4-3-5-8-22)39-40(32(27)42)26-14-12-24(34)13-15-26/h3-19H,2,20H2,1H3,(H,38,41)/b27-17-
InChIKeyOMSIRKHLUOPSTM-PKAZHMFMSA-N
MW620.03 g/mol
LogP7.61
Rot. Bonds9

About 2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 19580237) has the molecular formula C33H25ClF3N3O4 and a molecular weight of 620.03 g/mol. Its IUPAC name is 2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID19580237
Molecular FormulaC33H25ClF3N3O4
Molecular Weight620.03 g/mol
Exact Mass619.15
IUPAC Name2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2c2ccccc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H25ClF3N3O4/c1-2-43-29-18-21(11-16-28(29)44-20-30(41)38-25-10-6-9-23(19-25)33(35,36)37)17-27-31(22-7-4-3-5-8-22)39-40(32(27)42)26-14-12-24(34)13-15-26/h3-19H,2,20H2,1H3,(H,38,41)/b27-17-
InChIKeyOMSIRKHLUOPSTM-PKAZHMFMSA-N
XLogP7.61
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.03
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 162668748
2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 162663057
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 6289464
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 92963302
(4Z)-4-[(3-chloro-4-ethoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093870
2-[4-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126268333
2-[2-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126257055
2-[2-ethoxy-4-[(E)-ethoxyiminomethyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24542208
2-[2-chloro-4-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126230267
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 137086153
2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19655669
2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126096804

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 19580237) is 2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2c2ccccc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OMSIRKHLUOPSTM-PKAZHMFMSA-N. The full InChI is InChI=1S/C33H25ClF3N3O4/c1-2-43-29-18-21(11-16-28(29)44-20-30(41)38-25-10-6-9-23(19-25)33(35,36)37)17-27-31(22-7-4-3-5-8-22)39-40(32(27)42)26-14-12-24(34)13-15-26/h3-19H,2,20H2,1H3,(H,38,41)/b27-17-.
What are the key properties of 2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 620.03 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19580237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).