butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate

C34H40Cl3N5O4 — CID 58798357

IUPACbutyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate
SMILESCCCCOC(=O)C(CC(CC)c1ccccc1)CC(C)(CC)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1n1cccn1
InChIInChI=1S/C34H40Cl3N5O4/c1-5-8-17-46-32(44)24(18-22(6-2)23-13-10-9-11-14-23)21-34(4,7-3)33(45)39-30-29(41-16-12-15-38-41)31(43)42(40-30)28-26(36)19-25(35)20-27(28)37/h9-16,19-20,22,24,29H,5-8,17-18,21H2,1-4H3,(H,39,40,45)
InChIKeyCYTKYSBZPMXFSU-UHFFFAOYSA-N
MW689.08 g/mol
LogP8.21
Rot. Bonds14

About butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate

butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate (PubChem CID 58798357) has the molecular formula C34H40Cl3N5O4 and a molecular weight of 689.08 g/mol. Its IUPAC name is butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate.

Molecular Properties

Compound Namebutyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate
PubChem CID58798357
Molecular FormulaC34H40Cl3N5O4
Molecular Weight689.08 g/mol
Exact Mass687.21
IUPAC Namebutyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate
SMILESCCCCOC(=O)C(CC(CC)c1ccccc1)CC(C)(CC)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1n1cccn1
InChIInChI=1S/C34H40Cl3N5O4/c1-5-8-17-46-32(44)24(18-22(6-2)23-13-10-9-11-14-23)21-34(4,7-3)33(45)39-30-29(41-16-12-15-38-41)31(43)42(40-30)28-26(36)19-25(35)20-27(28)37/h9-16,19-20,22,24,29H,5-8,17-18,21H2,1-4H3,(H,39,40,45)
InChIKeyCYTKYSBZPMXFSU-UHFFFAOYSA-N
XLogP8.21
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.08
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate?
The IUPAC name of butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate (CID 58798357) is butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate.
What is the SMILES notation for butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate?
The canonical SMILES for butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate is CCCCOC(=O)C(CC(CC)c1ccccc1)CC(C)(CC)C(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1n1cccn1.
What is the InChIKey of butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate?
The InChIKey is CYTKYSBZPMXFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl3N5O4/c1-5-8-17-46-32(44)24(18-22(6-2)23-13-10-9-11-14-23)21-34(4,7-3)33(45)39-30-29(41-16-12-15-38-41)31(43)42(40-30)28-26(36)19-25(35)20-27(28)37/h9-16,19-20,22,24,29H,5-8,17-18,21H2,1-4H3,(H,39,40,45).
What are the key properties of butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate?
butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate has a molecular weight of 689.08 g/mol, XLogP of 8.21, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-4-[[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]-2-(2-phenylbutyl)hexanoate is sourced from PubChem (CID 58798357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).