N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide

C14H15IN4O3 — CID 6885012

IUPACN-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2nn(C)cc2I)c1OC
InChIInChI=1S/C14H15IN4O3/c1-19-8-10(15)12(18-19)14(20)17-16-7-9-5-4-6-11(21-2)13(9)22-3/h4-8H,1-3H3,(H,17,20)/b16-7+
InChIKeyPAGSQJSVDMELEM-FRKPEAEDSA-N
MW414.20 g/mol
LogP1.81
Rot. Bonds5

About N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide

N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 6885012) has the molecular formula C14H15IN4O3 and a molecular weight of 414.20 g/mol. Its IUPAC name is N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID6885012
Molecular FormulaC14H15IN4O3
Molecular Weight414.20 g/mol
Exact Mass414.02
IUPAC NameN-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2nn(C)cc2I)c1OC
InChIInChI=1S/C14H15IN4O3/c1-19-8-10(15)12(18-19)14(20)17-16-7-9-5-4-6-11(21-2)13(9)22-3/h4-8H,1-3H3,(H,17,20)/b16-7+
InChIKeyPAGSQJSVDMELEM-FRKPEAEDSA-N
XLogP1.81
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 136697524
4-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 6868928
N-(1H-indol-3-ylmethylideneamino)-4-iodo-1-methylpyrazole-3-carboxamide
CID 5125087
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 135411998
4-chloro-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5425927
N-[(E)-furan-2-ylmethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 6872092
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
chloroform;N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 139060030
[2-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 5474234
N-[(2,3-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 696852
4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982588
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110337125

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide (CID 6885012) is N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide is COc1cccc(/C=N/NC(=O)c2nn(C)cc2I)c1OC.
What is the InChIKey of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is PAGSQJSVDMELEM-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H15IN4O3/c1-19-8-10(15)12(18-19)14(20)17-16-7-9-5-4-6-11(21-2)13(9)22-3/h4-8H,1-3H3,(H,17,20)/b16-7+.
What are the key properties of N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 414.20 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 6885012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).