N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide

C21H19IN4O2 — CID 70961261

IUPACN-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCc2c(C)nn(-c3ccc(C#N)c(I)c3)c2C)cc1
InChIInChI=1S/C21H19IN4O2/c1-13-20(12-28-19-8-5-17(6-9-19)24-15(3)27)14(2)26(25-13)18-7-4-16(11-23)21(22)10-18/h4-10H,12H2,1-3H3,(H,24,27)
InChIKeyCDZIMRPQXWNDKG-UHFFFAOYSA-N
MW486.31 g/mol
LogP4.50
Rot. Bonds5

About N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide

N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide (PubChem CID 70961261) has the molecular formula C21H19IN4O2 and a molecular weight of 486.31 g/mol. Its IUPAC name is N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide
PubChem CID70961261
Molecular FormulaC21H19IN4O2
Molecular Weight486.31 g/mol
Exact Mass486.06
IUPAC NameN-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCc2c(C)nn(-c3ccc(C#N)c(I)c3)c2C)cc1
InChIInChI=1S/C21H19IN4O2/c1-13-20(12-28-19-8-5-17(6-9-19)24-15(3)27)14(2)26(25-13)18-7-4-16(11-23)21(22)10-18/h4-10H,12H2,1-3H3,(H,24,27)
InChIKeyCDZIMRPQXWNDKG-UHFFFAOYSA-N
XLogP4.50
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.31
LogP ≤ 54.50
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

2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile
CID 143869310
3-(4-acetamidophenoxy)-N-(4-cyano-3-iodophenyl)-2-hydroxy-2-methylpropanamide
CID 143036854
N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide
CID 156902361
2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 81276261
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methylbenzonitrile
CID 81281768
N-[4-[(5-cyano-4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]acetamide
CID 86191154
N'-acetyl-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]oxybenzohydrazide
CID 68968894
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 55755436
(2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide
CID 11786138
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 33409391
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-cyanophenyl)benzamide
CID 26289954

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide?
The IUPAC name of N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide (CID 70961261) is N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCc2c(C)nn(-c3ccc(C#N)c(I)c3)c2C)cc1.
What is the InChIKey of N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide?
The InChIKey is CDZIMRPQXWNDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IN4O2/c1-13-20(12-28-19-8-5-17(6-9-19)24-15(3)27)14(2)26(25-13)18-7-4-16(11-23)21(22)10-18/h4-10H,12H2,1-3H3,(H,24,27).
What are the key properties of N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide?
N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide has a molecular weight of 486.31 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide is sourced from PubChem (CID 70961261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).