N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide

C23H26N4O4 — CID 136636447

IUPACN-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
SMILESCC(=NNC(=O)c1ccc(O)c(O)c1)c1c(C)[nH]n(-c2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C23H26N4O4/c1-13(24-25-21(30)15-6-11-18(28)19(29)12-15)20-14(2)26-27(22(20)31)17-9-7-16(8-10-17)23(3,4)5/h6-12,26,28-29H,1-5H3,(H,25,30)
InChIKeyNTKIFXLADPCYEG-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.34
Rot. Bonds4

About N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide

N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide (PubChem CID 136636447) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
PubChem CID136636447
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
SMILESCC(=NNC(=O)c1ccc(O)c(O)c1)c1c(C)[nH]n(-c2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C23H26N4O4/c1-13(24-25-21(30)15-6-11-18(28)19(29)12-15)20-14(2)26-27(22(20)31)17-9-7-16(8-10-17)23(3,4)5/h6-12,26,28-29H,1-5H3,(H,25,30)
InChIKeyNTKIFXLADPCYEG-UHFFFAOYSA-N
XLogP3.34
TPSA119.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide?
The IUPAC name of N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide (CID 136636447) is N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide is CC(=NNC(=O)c1ccc(O)c(O)c1)c1c(C)[nH]n(-c2ccc(C(C)(C)C)cc2)c1=O.
What is the InChIKey of N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide?
The InChIKey is NTKIFXLADPCYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-13(24-25-21(30)15-6-11-18(28)19(29)12-15)20-14(2)26-27(22(20)31)17-9-7-16(8-10-17)23(3,4)5/h6-12,26,28-29H,1-5H3,(H,25,30).
What are the key properties of N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide?
N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide has a molecular weight of 422.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide is sourced from PubChem (CID 136636447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).