(E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide

C21H18Cl2FN3O — CID 19411781

IUPAC(E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C21H18Cl2FN3O/c1-13-21(25-20(28)10-6-15-3-7-17(24)8-4-15)14(2)27(26-13)12-16-5-9-18(22)19(23)11-16/h3-11H,12H2,1-2H3,(H,25,28)/b10-6+
InChIKeyUHPQBKDIKUWWOP-UXBLZVDNSA-N
MW418.30 g/mol
LogP5.65
Rot. Bonds5

About (E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 19411781) has the molecular formula C21H18Cl2FN3O and a molecular weight of 418.30 g/mol. Its IUPAC name is (E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID19411781
Molecular FormulaC21H18Cl2FN3O
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name(E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C21H18Cl2FN3O/c1-13-21(25-20(28)10-6-15-3-7-17(24)8-4-15)14(2)27(26-13)12-16-5-9-18(22)19(23)11-16/h3-11H,12H2,1-2H3,(H,25,28)/b10-6+
InChIKeyUHPQBKDIKUWWOP-UXBLZVDNSA-N
XLogP5.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.30
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide (CID 19411781) is (E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is UHPQBKDIKUWWOP-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O/c1-13-21(25-20(28)10-6-15-3-7-17(24)8-4-15)14(2)27(26-13)12-16-5-9-18(22)19(23)11-16/h3-11H,12H2,1-2H3,(H,25,28)/b10-6+.
What are the key properties of (E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 418.30 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 19411781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).