4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide

C26H21IN4O2 — CID 70971074

IUPAC4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(C#N)cc2)nn1Cc1cc(I)ccc1OCc1ccccc1
InChIInChI=1S/C26H21IN4O2/c1-18-13-25(29-26(32)21-9-7-19(15-28)8-10-21)30-31(18)16-22-14-23(27)11-12-24(22)33-17-20-5-3-2-4-6-20/h2-14H,16-17H2,1H3,(H,29,30,32)
InChIKeyXIXHGUPIERUOOS-UHFFFAOYSA-N
MW548.38 g/mol
LogP5.55
Rot. Bonds7

About 4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide

4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 70971074) has the molecular formula C26H21IN4O2 and a molecular weight of 548.38 g/mol. Its IUPAC name is 4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide
PubChem CID70971074
Molecular FormulaC26H21IN4O2
Molecular Weight548.38 g/mol
Exact Mass548.07
IUPAC Name4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(C#N)cc2)nn1Cc1cc(I)ccc1OCc1ccccc1
InChIInChI=1S/C26H21IN4O2/c1-18-13-25(29-26(32)21-9-7-19(15-28)8-10-21)30-31(18)16-22-14-23(27)11-12-24(22)33-17-20-5-3-2-4-6-20/h2-14H,16-17H2,1H3,(H,29,30,32)
InChIKeyXIXHGUPIERUOOS-UHFFFAOYSA-N
XLogP5.55
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.38
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 70971099
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337198
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
CID 11963140
4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19345449
4-[(3-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19335279
propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 143316502
N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide
CID 140539404
3-[(2,4-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19411284
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methylbenzamide
CID 19335243
N-(1-benzyl-5-methylpyrazol-3-yl)-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19337507
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345604
3-[(4-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 19335177

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide (CID 70971074) is 4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(C#N)cc2)nn1Cc1cc(I)ccc1OCc1ccccc1.
What is the InChIKey of 4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide?
The InChIKey is XIXHGUPIERUOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21IN4O2/c1-18-13-25(29-26(32)21-9-7-19(15-28)8-10-21)30-31(18)16-22-14-23(27)11-12-24(22)33-17-20-5-3-2-4-6-20/h2-14H,16-17H2,1H3,(H,29,30,32).
What are the key properties of 4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide?
4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 548.38 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 70971074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).