(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide

C21H19Cl2N3O3 — CID 16567964

IUPAC(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)c(OC)c1
InChIInChI=1S/C21H19Cl2N3O3/c1-28-17-7-4-14(19(12-17)29-2)5-8-21(27)25-20-9-10-24-26(20)13-15-3-6-16(22)11-18(15)23/h3-12H,13H2,1-2H3,(H,25,27)/b8-5+
InChIKeyRQBUGWQTGHURDP-VMPITWQZSA-N
MW432.31 g/mol
LogP4.91
Rot. Bonds7

About (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 16567964) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
PubChem CID16567964
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)c(OC)c1
InChIInChI=1S/C21H19Cl2N3O3/c1-28-17-7-4-14(19(12-17)29-2)5-8-21(27)25-20-9-10-24-26(20)13-15-3-6-16(22)11-18(15)23/h3-12H,13H2,1-2H3,(H,25,27)/b8-5+
InChIKeyRQBUGWQTGHURDP-VMPITWQZSA-N
XLogP4.91
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.91
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

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 74854086
(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 18267641
2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide
CID 46632512
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,4,5-trimethoxybenzamide
CID 55435526
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methoxyacetamide
CID 47020457
(E)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 51248444
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 16564214
(E)-3-(2,4-dimethoxyphenyl)-N'-(2,4,6-trichlorophenyl)prop-2-enehydrazide
CID 26591449
(E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 98643129
2-(2,4-dimethoxyphenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]acetamide
CID 55434840
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
CID 3623395
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 16601749

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 16567964) is (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)c(OC)c1.
What is the InChIKey of (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is RQBUGWQTGHURDP-VMPITWQZSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c1-28-17-7-4-14(19(12-17)29-2)5-8-21(27)25-20-9-10-24-26(20)13-15-3-6-16(22)11-18(15)23/h3-12H,13H2,1-2H3,(H,25,27)/b8-5+.
What are the key properties of (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 432.31 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 16567964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).