2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one

C27H33N3O3S — CID 137060555

IUPAC2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one
SMILESCCCCC(=O)c1ccc(C(=O)C/N=C(\C)c2c(C)[nH]n(-c3ccc(C(C)(C)C)cc3)c2=O)s1
InChIInChI=1S/C27H33N3O3S/c1-7-8-9-21(31)23-14-15-24(34-23)22(32)16-28-17(2)25-18(3)29-30(26(25)33)20-12-10-19(11-13-20)27(4,5)6/h10-15,29H,7-9,16H2,1-6H3/b28-17+
InChIKeyOJWJLOKRWIJYAR-OGLMXYFKSA-N
MW479.65 g/mol
LogP5.90
Rot. Bonds9

About 2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one

2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 137060555) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one
PubChem CID137060555
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one
SMILESCCCCC(=O)c1ccc(C(=O)C/N=C(\C)c2c(C)[nH]n(-c3ccc(C(C)(C)C)cc3)c2=O)s1
InChIInChI=1S/C27H33N3O3S/c1-7-8-9-21(31)23-14-15-24(34-23)22(32)16-28-17(2)25-18(3)29-30(26(25)33)20-12-10-19(11-13-20)27(4,5)6/h10-15,29H,7-9,16H2,1-6H3/b28-17+
InChIKeyOJWJLOKRWIJYAR-OGLMXYFKSA-N
XLogP5.90
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one (CID 137060555) is 2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one is CCCCC(=O)c1ccc(C(=O)C/N=C(\C)c2c(C)[nH]n(-c3ccc(C(C)(C)C)cc3)c2=O)s1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one?
The InChIKey is OJWJLOKRWIJYAR-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-7-8-9-21(31)23-14-15-24(34-23)22(32)16-28-17(2)25-18(3)29-30(26(25)33)20-12-10-19(11-13-20)27(4,5)6/h10-15,29H,7-9,16H2,1-6H3/b28-17+.
What are the key properties of 2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one?
2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 479.65 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-(5-pentanoylthiophen-2-yl)ethyl]carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 137060555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).