N-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide

C31H37BrCl4N4O3 — CID 20555343

IUPACN-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(N(C(C)=O)C2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2Br)c1
InChIInChI=1S/C31H37BrCl4N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-27(42)37-22-15-16-23(34)26(19-22)39(20(2)41)30-28(32)31(43)40(38-30)29-24(35)17-21(33)18-25(29)36/h15-19,28H,3-14H2,1-2H3,(H,37,42)
InChIKeyONJQCDGCCLZNEM-UHFFFAOYSA-N
MW735.38 g/mol
LogP10.42
Rot. Bonds15

About N-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide

N-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide (PubChem CID 20555343) has the molecular formula C31H37BrCl4N4O3 and a molecular weight of 735.38 g/mol. Its IUPAC name is N-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide.

Molecular Properties

Compound NameN-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide
PubChem CID20555343
Molecular FormulaC31H37BrCl4N4O3
Molecular Weight735.38 g/mol
Exact Mass732.08
IUPAC NameN-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(N(C(C)=O)C2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2Br)c1
InChIInChI=1S/C31H37BrCl4N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-27(42)37-22-15-16-23(34)26(19-22)39(20(2)41)30-28(32)31(43)40(38-30)29-24(35)17-21(33)18-25(29)36/h15-19,28H,3-14H2,1-2H3,(H,37,42)
InChIKeyONJQCDGCCLZNEM-UHFFFAOYSA-N
XLogP10.42
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.38
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide?
The IUPAC name of N-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide (CID 20555343) is N-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide.
What is the SMILES notation for N-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide?
The canonical SMILES for N-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide is CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(N(C(C)=O)C2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2Br)c1.
What is the InChIKey of N-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide?
The InChIKey is ONJQCDGCCLZNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrCl4N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-27(42)37-22-15-16-23(34)26(19-22)39(20(2)41)30-28(32)31(43)40(38-30)29-24(35)17-21(33)18-25(29)36/h15-19,28H,3-14H2,1-2H3,(H,37,42).
What are the key properties of N-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide?
N-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide has a molecular weight of 735.38 g/mol, XLogP of 10.42, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[acetyl-[4-bromo-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]amino]-4-chlorophenyl]tetradecanamide is sourced from PubChem (CID 20555343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).