[2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate

C20H17IN4O4 — CID 6154171

IUPAC[2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESCOc1cc(/C=N\NC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1ccccc1I
InChIInChI=1S/C20H17IN4O4/c1-12-9-16(24-23-12)19(26)25-22-11-13-7-8-17(18(10-13)28-2)29-20(27)14-5-3-4-6-15(14)21/h3-11H,1-2H3,(H,23,24)(H,25,26)/b22-11-
InChIKeySRCZAAAPZNWDEC-JJFYIABZSA-N
MW504.28 g/mol
LogP3.31
Rot. Bonds6

About [2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate

[2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate (PubChem CID 6154171) has the molecular formula C20H17IN4O4 and a molecular weight of 504.28 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
PubChem CID6154171
Molecular FormulaC20H17IN4O4
Molecular Weight504.28 g/mol
Exact Mass504.03
IUPAC Name[2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESCOc1cc(/C=N\NC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1ccccc1I
InChIInChI=1S/C20H17IN4O4/c1-12-9-16(24-23-12)19(26)25-22-11-13-7-8-17(18(10-13)28-2)29-20(27)14-5-3-4-6-15(14)21/h3-11H,1-2H3,(H,23,24)(H,25,26)/b22-11-
InChIKeySRCZAAAPZNWDEC-JJFYIABZSA-N
XLogP3.31
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.28
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3736032
[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 1128804
[2-ethoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5445776
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 1008577
N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136890927
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4292329
[4-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 124632208
[2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 11837865
[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3670411
5-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6867422
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5402501
[4-[(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3932542

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate (CID 6154171) is [2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate is COc1cc(/C=N\NC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1ccccc1I.
What is the InChIKey of [2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The InChIKey is SRCZAAAPZNWDEC-JJFYIABZSA-N. The full InChI is InChI=1S/C20H17IN4O4/c1-12-9-16(24-23-12)19(26)25-22-11-13-7-8-17(18(10-13)28-2)29-20(27)14-5-3-4-6-15(14)21/h3-11H,1-2H3,(H,23,24)(H,25,26)/b22-11-.
What are the key properties of [2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
[2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate has a molecular weight of 504.28 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 6154171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).