N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

C18H15IN4O3 — CID 135647068

IUPACN-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc(I)c1O
InChIInChI=1S/C18H15IN4O3/c1-26-16-8-11(7-13(19)17(16)24)10-20-23-18(25)15-9-14(21-22-15)12-5-3-2-4-6-12/h2-10,24H,1H3,(H,21,22)(H,23,25)/b20-10+
InChIKeySUBNWLWHCXNOQH-KEBDBYFISA-N
MW462.25 g/mol
LogP3.16
Rot. Bonds5

About N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 135647068) has the molecular formula C18H15IN4O3 and a molecular weight of 462.25 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID135647068
Molecular FormulaC18H15IN4O3
Molecular Weight462.25 g/mol
Exact Mass462.02
IUPAC NameN-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc(I)c1O
InChIInChI=1S/C18H15IN4O3/c1-26-16-8-11(7-13(19)17(16)24)10-20-23-18(25)15-9-14(21-22-15)12-5-3-2-4-6-12/h2-10,24H,1H3,(H,21,22)(H,23,25)/b20-10+
InChIKeySUBNWLWHCXNOQH-KEBDBYFISA-N
XLogP3.16
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.25
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 142259070
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 136791885
3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135625974
N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135446787
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 1362157
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 136874839
3-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6891442
3-(4-methoxyphenyl)-N-[(E)-(4-phenylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890817
N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136890927
N-[(4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 760671
N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methoxybenzamide
CID 137117330
N-(benzylideneamino)-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 760975

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (CID 135647068) is N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc(I)c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is SUBNWLWHCXNOQH-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15IN4O3/c1-26-16-8-11(7-13(19)17(16)24)10-20-23-18(25)15-9-14(21-22-15)12-5-3-2-4-6-12/h2-10,24H,1H3,(H,21,22)(H,23,25)/b20-10+.
What are the key properties of N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 462.25 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135647068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).