2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

C30H23IN4O2 — CID 3264542

IUPAC2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccccc1I
InChIInChI=1S/C30H23IN4O2/c31-28-14-8-7-13-27(28)30(36)33-32-19-24-20-35(25-11-5-2-6-12-25)34-29(24)23-15-17-26(18-16-23)37-21-22-9-3-1-4-10-22/h1-20H,21H2,(H,33,36)
InChIKeyTTXABSVSYCIFOX-UHFFFAOYSA-N
MW598.44 g/mol
LogP6.49
Rot. Bonds8

About 2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 3264542) has the molecular formula C30H23IN4O2 and a molecular weight of 598.44 g/mol. Its IUPAC name is 2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
PubChem CID3264542
Molecular FormulaC30H23IN4O2
Molecular Weight598.44 g/mol
Exact Mass598.09
IUPAC Name2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
SMILESO=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccccc1I
InChIInChI=1S/C30H23IN4O2/c31-28-14-8-7-13-27(28)30(36)33-32-19-24-20-35(25-11-5-2-6-12-25)34-29(24)23-15-17-26(18-16-23)37-21-22-9-3-1-4-10-22/h1-20H,21H2,(H,33,36)
InChIKeyTTXABSVSYCIFOX-UHFFFAOYSA-N
XLogP6.49
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.44
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4232503
3-bromo-N-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6022091
4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 4078955
2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide
CID 4657815
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 51061653
2-(4-phenylmethoxyphenoxy)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 6309317
N-[2-[(4-methylphenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 3437930
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 3446758
4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 45055061
N-(3-methylphenyl)-N'-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 4662365
N-(3-methylphenyl)-N'-[(Z)-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 6179064
2-fluoro-N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9236351

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (CID 3264542) is 2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is TTXABSVSYCIFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23IN4O2/c31-28-14-8-7-13-27(28)30(36)33-32-19-24-20-35(25-11-5-2-6-12-25)34-29(24)23-15-17-26(18-16-23)37-21-22-9-3-1-4-10-22/h1-20H,21H2,(H,33,36).
What are the key properties of 2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?
2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 598.44 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 3264542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).