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

C22H19Cl2N3O3 — CID 55634482

IUPAC(3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)OCc1cccc(C(N)=O)c1
InChIInChI=1S/C22H19Cl2N3O3/c1-14-19(21(24)27(26-14)12-15-5-7-18(23)8-6-15)9-10-20(28)30-13-16-3-2-4-17(11-16)22(25)29/h2-11H,12-13H2,1H3,(H2,25,29)/b10-9+
InChIKeyJHLKGHNZPLCMDK-MDZDMXLPSA-N
MW444.32 g/mol
LogP4.40
Rot. Bonds7

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

(3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 55634482) has the molecular formula C22H19Cl2N3O3 and a molecular weight of 444.32 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID55634482
Molecular FormulaC22H19Cl2N3O3
Molecular Weight444.32 g/mol
Exact Mass443.08
IUPAC Name(3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)OCc1cccc(C(N)=O)c1
InChIInChI=1S/C22H19Cl2N3O3/c1-14-19(21(24)27(26-14)12-15-5-7-18(23)8-6-15)9-10-20(28)30-13-16-3-2-4-17(11-16)22(25)29/h2-11H,12-13H2,1H3,(H2,25,29)/b10-9+
InChIKeyJHLKGHNZPLCMDK-MDZDMXLPSA-N
XLogP4.40
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 54.40
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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Related Compounds

(4-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 26961318
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
(4-fluorophenyl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913948
2-oxopropyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2499303
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7896382
(6-chloro-3-pyridinyl)methyl (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 30752863
2-oxopropyl 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4665137
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7629091
(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 18225037
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2518069
[2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29396663
(2-nitrophenyl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8575638

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of (3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 55634482) is (3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)OCc1cccc(C(N)=O)c1.
What is the InChIKey of (3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is JHLKGHNZPLCMDK-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3/c1-14-19(21(24)27(26-14)12-15-5-7-18(23)8-6-15)9-10-20(28)30-13-16-3-2-4-17(11-16)22(25)29/h2-11H,12-13H2,1H3,(H2,25,29)/b10-9+.
What are the key properties of (3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
(3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 444.32 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 55634482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).