(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C21H16Cl4N2O2 — CID 3922739

IUPAC(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C=CC(=O)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H16Cl4N2O2/c1-13-15(21(25)27(26-13)11-14-5-2-3-6-17(14)22)9-10-20(28)29-12-16-18(23)7-4-8-19(16)24/h2-10H,11-12H2,1H3
InChIKeyZBLMQEYTFBQDBZ-UHFFFAOYSA-N
MW470.18 g/mol
LogP6.61
Rot. Bonds6

About (2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 3922739) has the molecular formula C21H16Cl4N2O2 and a molecular weight of 470.18 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID3922739
Molecular FormulaC21H16Cl4N2O2
Molecular Weight470.18 g/mol
Exact Mass468.00
IUPAC Name(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C=CC(=O)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H16Cl4N2O2/c1-13-15(21(25)27(26-13)11-14-5-2-3-6-17(14)22)9-10-20(28)29-12-16-18(23)7-4-8-19(16)24/h2-10H,11-12H2,1H3
InChIKeyZBLMQEYTFBQDBZ-UHFFFAOYSA-N
XLogP6.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.18
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7913819
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
(5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2128970
2-phenoxyethyl 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5027117
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 46821587
[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
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 29396657
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4021663
(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 (2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 3922739) is (2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2ccccc2Cl)c(Cl)c1C=CC(=O)OCc1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is ZBLMQEYTFBQDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl4N2O2/c1-13-15(21(25)27(26-13)11-14-5-2-3-6-17(14)22)9-10-20(28)29-12-16-18(23)7-4-8-19(16)24/h2-10H,11-12H2,1H3.
What are the key properties of (2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 470.18 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 3922739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).