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

C13H13IN4O3 — CID 136890927

IUPACN-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc(C)[nH]n2)cc(I)c1O
InChIInChI=1S/C13H13IN4O3/c1-7-3-10(17-16-7)13(20)18-15-6-8-4-9(14)12(19)11(5-8)21-2/h3-6,19H,1-2H3,(H,16,17)(H,18,20)/b15-6-
InChIKeyDEEDYHDUUXKVBU-UUASQNMZSA-N
MW400.18 g/mol
LogP1.80
Rot. Bonds4

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

N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 136890927) has the molecular formula C13H13IN4O3 and a molecular weight of 400.18 g/mol. Its IUPAC name is N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID136890927
Molecular FormulaC13H13IN4O3
Molecular Weight400.18 g/mol
Exact Mass400.00
IUPAC NameN-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc(C)[nH]n2)cc(I)c1O
InChIInChI=1S/C13H13IN4O3/c1-7-3-10(17-16-7)13(20)18-15-6-8-4-9(14)12(19)11(5-8)21-2/h3-6,19H,1-2H3,(H,16,17)(H,18,20)/b15-6-
InChIKeyDEEDYHDUUXKVBU-UUASQNMZSA-N
XLogP1.80
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 51.80
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

N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 876788
N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135647068
N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 163326149
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135536280
N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methoxy-4-methylbenzamide
CID 137062879
[2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6154171
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136807813
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5402501
N-[2-[[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 3395997
N-[(E)-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-[(3-methyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenoxy]-5-methoxyphenyl]methylideneamino]-3-methyl-1H-pyrazole-5-carboxamide
CID 137225076
5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1351155
N-ethyl-N'-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]oxamide
CID 137059381

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 136890927) is N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is COc1cc(/C=N\NC(=O)c2cc(C)[nH]n2)cc(I)c1O.
What is the InChIKey of N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is DEEDYHDUUXKVBU-UUASQNMZSA-N. The full InChI is InChI=1S/C13H13IN4O3/c1-7-3-10(17-16-7)13(20)18-15-6-8-4-9(14)12(19)11(5-8)21-2/h3-6,19H,1-2H3,(H,16,17)(H,18,20)/b15-6-.
What are the key properties of N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 400.18 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 136890927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).