N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide

C13H13IN4O3 — CID 136697524

IUPACN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2nn(C)cc2I)c1O
InChIInChI=1S/C13H13IN4O3/c1-18-7-9(14)11(17-18)13(20)16-15-6-8-4-3-5-10(21-2)12(8)19/h3-7,19H,1-2H3,(H,16,20)/b15-6-
InChIKeyOPRSIMWKQWJGSD-UUASQNMZSA-N
MW400.18 g/mol
LogP1.50
Rot. Bonds4

About N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide

N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 136697524) has the molecular formula C13H13IN4O3 and a molecular weight of 400.18 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID136697524
Molecular FormulaC13H13IN4O3
Molecular Weight400.18 g/mol
Exact Mass400.00
IUPAC NameN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2nn(C)cc2I)c1O
InChIInChI=1S/C13H13IN4O3/c1-18-7-9(14)11(17-18)13(20)16-15-6-8-4-3-5-10(21-2)12(8)19/h3-7,19H,1-2H3,(H,16,20)/b15-6-
InChIKeyOPRSIMWKQWJGSD-UUASQNMZSA-N
XLogP1.50
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 6885012
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide
CID 136663553
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 135411998
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 135588694
N-(1H-indol-3-ylmethylideneamino)-4-iodo-1-methylpyrazole-3-carboxamide
CID 5125087
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673629
N-[(E)-furan-2-ylmethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 6872092
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylthiadiazole-5-carboxamide
CID 136663475
4-acetamido-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749454

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide (CID 136697524) is N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide is COc1cccc(/C=N\NC(=O)c2nn(C)cc2I)c1O.
What is the InChIKey of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is OPRSIMWKQWJGSD-UUASQNMZSA-N. The full InChI is InChI=1S/C13H13IN4O3/c1-18-7-9(14)11(17-18)13(20)16-15-6-8-4-3-5-10(21-2)12(8)19/h3-7,19H,1-2H3,(H,16,20)/b15-6-.
What are the key properties of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 400.18 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 136697524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).