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

C26H24IN3O3 — CID 70971099

IUPACN-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(C)n(Cc3cc(I)ccc3OCc3ccccc3)n2)cc1
InChIInChI=1S/C26H24IN3O3/c1-18-14-25(28-26(31)20-8-11-23(32-2)12-9-20)29-30(18)16-21-15-22(27)10-13-24(21)33-17-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,28,29,31)
InChIKeyDFEJWPWCHKPHAH-UHFFFAOYSA-N
MW553.40 g/mol
LogP5.68
Rot. Bonds8

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

N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide (PubChem CID 70971099) has the molecular formula C26H24IN3O3 and a molecular weight of 553.40 g/mol. Its IUPAC name is N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
PubChem CID70971099
Molecular FormulaC26H24IN3O3
Molecular Weight553.40 g/mol
Exact Mass553.09
IUPAC NameN-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(C)n(Cc3cc(I)ccc3OCc3ccccc3)n2)cc1
InChIInChI=1S/C26H24IN3O3/c1-18-14-25(28-26(31)20-8-11-23(32-2)12-9-20)29-30(18)16-21-15-22(27)10-13-24(21)33-17-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,28,29,31)
InChIKeyDFEJWPWCHKPHAH-UHFFFAOYSA-N
XLogP5.68
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.40
LogP ≤ 55.68
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

4-cyano-N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 70971074
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19393000
3-[(4-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 19335177
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337198
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 19337185
4-[(3-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19335279
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
N-(1-benzyl-5-methylpyrazol-3-yl)-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19337507
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 17052773
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345604
propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 143316502

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide (CID 70971099) is N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cc(C)n(Cc3cc(I)ccc3OCc3ccccc3)n2)cc1.
What is the InChIKey of N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide?
The InChIKey is DFEJWPWCHKPHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24IN3O3/c1-18-14-25(28-26(31)20-8-11-23(32-2)12-9-20)29-30(18)16-21-15-22(27)10-13-24(21)33-17-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,28,29,31).
What are the key properties of N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide?
N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide has a molecular weight of 553.40 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-iodo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 70971099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).