(5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C25H24Cl2N2O4 — CID 2128970

IUPAC(5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)/C=C/c1c(C)nn(Cc2ccccc2Cl)c1Cl
InChIInChI=1S/C25H24Cl2N2O4/c1-4-32-23-11-9-18(17(3)30)13-20(23)15-33-24(31)12-10-21-16(2)28-29(25(21)27)14-19-7-5-6-8-22(19)26/h5-13H,4,14-15H2,1-3H3/b12-10+
InChIKeyPNTYLDRPNFWPPD-ZRDIBKRKSA-N
MW487.38 g/mol
LogP5.90
Rot. Bonds9

About (5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

(5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 2128970) has the molecular formula C25H24Cl2N2O4 and a molecular weight of 487.38 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID2128970
Molecular FormulaC25H24Cl2N2O4
Molecular Weight487.38 g/mol
Exact Mass486.11
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)/C=C/c1c(C)nn(Cc2ccccc2Cl)c1Cl
InChIInChI=1S/C25H24Cl2N2O4/c1-4-32-23-11-9-18(17(3)30)13-20(23)15-33-24(31)12-10-21-16(2)28-29(25(21)27)14-19-7-5-6-8-22(19)26/h5-13H,4,14-15H2,1-3H3/b12-10+
InChIKeyPNTYLDRPNFWPPD-ZRDIBKRKSA-N
XLogP5.90
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.38
LogP ≤ 55.90
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

(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3922739
(5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 7904671
phenacyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4289191
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2518069
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3946889
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2078653
(7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5033244
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4021663
[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7913819
[2-(diethylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 40567157
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5188012

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 2128970) is (5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is CCOc1ccc(C(C)=O)cc1COC(=O)/C=C/c1c(C)nn(Cc2ccccc2Cl)c1Cl.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is PNTYLDRPNFWPPD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H24Cl2N2O4/c1-4-32-23-11-9-18(17(3)30)13-20(23)15-33-24(31)12-10-21-16(2)28-29(25(21)27)14-19-7-5-6-8-22(19)26/h5-13H,4,14-15H2,1-3H3/b12-10+.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
(5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 487.38 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2128970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).