2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide

C19H17IN4O3 — CID 136601539

IUPAC2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccccc1O)c1c(C)[nH]n(-c2ccc(I)cc2)c1=O
InChIInChI=1S/C19H17IN4O3/c1-11(21-22-18(26)15-5-3-4-6-16(15)25)17-12(2)23-24(19(17)27)14-9-7-13(20)8-10-14/h3-10,23,25H,1-2H3,(H,22,26)
InChIKeyATVFMMLUDHIFEQ-UHFFFAOYSA-N
MW476.27 g/mol
LogP2.94
Rot. Bonds4

About 2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide

2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide (PubChem CID 136601539) has the molecular formula C19H17IN4O3 and a molecular weight of 476.27 g/mol. Its IUPAC name is 2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
PubChem CID136601539
Molecular FormulaC19H17IN4O3
Molecular Weight476.27 g/mol
Exact Mass476.03
IUPAC Name2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccccc1O)c1c(C)[nH]n(-c2ccc(I)cc2)c1=O
InChIInChI=1S/C19H17IN4O3/c1-11(21-22-18(26)15-5-3-4-6-16(15)25)17-12(2)23-24(19(17)27)14-9-7-13(20)8-10-14/h3-10,23,25H,1-2H3,(H,22,26)
InChIKeyATVFMMLUDHIFEQ-UHFFFAOYSA-N
XLogP2.94
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide
CID 137035235
3-hydroxy-N-[1-[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]naphthalene-2-carboxamide
CID 136659082
2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137025083
4-acetyl-2-(4-iodophenyl)-5-methyl-1H-pyrazol-3-one
CID 66986136
N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 136636447
2-[[(Z)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]carbamoyl]phenolate
CID 136882805
2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137031467
3-bromo-N-[(Z)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135648521
2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135687862
2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide
CID 135977545
2,4-dihydroxy-N-[1-[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]benzamide;2-hydroxy-N-[1-[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]benzamide;4-hydroxy-N-[1-[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]benzamide;3-hydroxy-N-[1-[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]naphthalene-2-carboxamide
CID 159203431
N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
CID 135411764

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The IUPAC name of 2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide (CID 136601539) is 2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The canonical SMILES for 2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide is CC(=NNC(=O)c1ccccc1O)c1c(C)[nH]n(-c2ccc(I)cc2)c1=O.
What is the InChIKey of 2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The InChIKey is ATVFMMLUDHIFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN4O3/c1-11(21-22-18(26)15-5-3-4-6-16(15)25)17-12(2)23-24(19(17)27)14-9-7-13(20)8-10-14/h3-10,23,25H,1-2H3,(H,22,26).
What are the key properties of 2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide has a molecular weight of 476.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide is sourced from PubChem (CID 136601539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).