3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole

C21H22IN3O3 — CID 126515870

IUPAC3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole
SMILESCCc1cccc(COc2ccc(-c3n[nH]c(CI)c3C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C21H22IN3O3/c1-4-15-6-5-7-17(21(15)25(26)27)12-28-19-9-8-16(10-13(19)2)20-14(3)18(11-22)23-24-20/h5-10H,4,11-12H2,1-3H3,(H,23,24)
InChIKeyYBOJIWNJQWJXBT-UHFFFAOYSA-N
MW491.33 g/mol
LogP5.68
Rot. Bonds7

About 3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole

3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole (PubChem CID 126515870) has the molecular formula C21H22IN3O3 and a molecular weight of 491.33 g/mol. Its IUPAC name is 3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole
PubChem CID126515870
Molecular FormulaC21H22IN3O3
Molecular Weight491.33 g/mol
Exact Mass491.07
IUPAC Name3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole
SMILESCCc1cccc(COc2ccc(-c3n[nH]c(CI)c3C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C21H22IN3O3/c1-4-15-6-5-7-17(21(15)25(26)27)12-28-19-9-8-16(10-13(19)2)20-14(3)18(11-22)23-24-20/h5-10H,4,11-12H2,1-3H3,(H,23,24)
InChIKeyYBOJIWNJQWJXBT-UHFFFAOYSA-N
XLogP5.68
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.33
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole
CID 129040541
2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene
CID 107348758
1-[3-ethyl-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-1-methylhydrazine
CID 129109901
2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline
CID 122626576
2-chloro-3-[(2-methyl-4-nitrophenoxy)methyl]pyridine
CID 113338052
1-[(4-chloro-2-methylphenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348630
methyl N-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate
CID 129040521
1-[3-ethyl-2-[[4-(5-methoxy-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236371
2-[(2-methyl-4-nitrophenoxy)methyl]pyrimidine
CID 162519965
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236635
[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate
CID 91809238

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole?
The IUPAC name of 3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole (CID 126515870) is 3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole.
What is the SMILES notation for 3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole?
The canonical SMILES for 3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole is CCc1cccc(COc2ccc(-c3n[nH]c(CI)c3C)cc2C)c1[N+](=O)[O-].
What is the InChIKey of 3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole?
The InChIKey is YBOJIWNJQWJXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN3O3/c1-4-15-6-5-7-17(21(15)25(26)27)12-28-19-9-8-16(10-13(19)2)20-14(3)18(11-22)23-24-20/h5-10H,4,11-12H2,1-3H3,(H,23,24).
What are the key properties of 3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole?
3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole has a molecular weight of 491.33 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-5-(iodomethyl)-4-methyl-1H-pyrazole is sourced from PubChem (CID 126515870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).