N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide

C30H37Cl3N4O3 — CID 58912341

IUPACN-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide
SMILESCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1
InChIInChI=1S/C30H37Cl3N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-27(38)34-23-15-13-14-21(17-23)30(40)35-26-20-28(39)37(36-26)29-24(32)18-22(31)19-25(29)33/h13-15,17-19H,2-12,16,20H2,1H3,(H,34,38)(H,35,36,40)
InChIKeyLNYKJVCGRGNTKH-UHFFFAOYSA-N
MW608.01 g/mol
LogP8.77
Rot. Bonds15

About N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide

N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide (PubChem CID 58912341) has the molecular formula C30H37Cl3N4O3 and a molecular weight of 608.01 g/mol. Its IUPAC name is N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide.

Molecular Properties

Compound NameN-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide
PubChem CID58912341
Molecular FormulaC30H37Cl3N4O3
Molecular Weight608.01 g/mol
Exact Mass606.19
IUPAC NameN-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide
SMILESCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1
InChIInChI=1S/C30H37Cl3N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-27(38)34-23-15-13-14-21(17-23)30(40)35-26-20-28(39)37(36-26)29-24(32)18-22(31)19-25(29)33/h13-15,17-19H,2-12,16,20H2,1H3,(H,34,38)(H,35,36,40)
InChIKeyLNYKJVCGRGNTKH-UHFFFAOYSA-N
XLogP8.77
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.01
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide?
The IUPAC name of N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide (CID 58912341) is N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide.
What is the SMILES notation for N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide?
The canonical SMILES for N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide is CCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1.
What is the InChIKey of N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide?
The InChIKey is LNYKJVCGRGNTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl3N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-27(38)34-23-15-13-14-21(17-23)30(40)35-26-20-28(39)37(36-26)29-24(32)18-22(31)19-25(29)33/h13-15,17-19H,2-12,16,20H2,1H3,(H,34,38)(H,35,36,40).
What are the key properties of N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide?
N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide has a molecular weight of 608.01 g/mol, XLogP of 8.77, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-(tetradecanoylamino)benzamide is sourced from PubChem (CID 58912341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).