N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide

C20H16Cl3N3O — CID 162699825

IUPACN-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H16Cl3N3O/c1-3-19(27)24-11-17-12(2)20(13-4-6-14(21)7-5-13)26(25-17)18-9-8-15(22)10-16(18)23/h3-10H,1,11H2,2H3,(H,24,27)
InChIKeyWBOIJUKBEOOOHJ-UHFFFAOYSA-N
MW420.73 g/mol
LogP5.61
Rot. Bonds5

About N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide

N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide (PubChem CID 162699825) has the molecular formula C20H16Cl3N3O and a molecular weight of 420.73 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide
PubChem CID162699825
Molecular FormulaC20H16Cl3N3O
Molecular Weight420.73 g/mol
Exact Mass419.04
IUPAC NameN-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H16Cl3N3O/c1-3-19(27)24-11-17-12(2)20(13-4-6-14(21)7-5-13)26(25-17)18-9-8-15(22)10-16(18)23/h3-10H,1,11H2,2H3,(H,24,27)
InChIKeyWBOIJUKBEOOOHJ-UHFFFAOYSA-N
XLogP5.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.73
LogP ≤ 55.61
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 N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide (CID 162699825) is N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide is C=CC(=O)NCc1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide?
The InChIKey is WBOIJUKBEOOOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N3O/c1-3-19(27)24-11-17-12(2)20(13-4-6-14(21)7-5-13)26(25-17)18-9-8-15(22)10-16(18)23/h3-10H,1,11H2,2H3,(H,24,27).
What are the key properties of N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide?
N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide has a molecular weight of 420.73 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 162699825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).