ethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide

C23H28IN3O3 — CID 143370722

IUPACethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCC.CCc1nn(-c2ccc(OC)cc2)c(C(=O)Nc2ccc(I)cc2)c1CCO
InChIInChI=1S/C21H22IN3O3.C2H6/c1-3-19-18(12-13-26)20(21(27)23-15-6-4-14(22)5-7-15)25(24-19)16-8-10-17(28-2)11-9-16;1-2/h4-11,26H,3,12-13H2,1-2H3,(H,23,27);1-2H3
InChIKeyZNCKOWNDABHXPA-UHFFFAOYSA-N
MW521.40 g/mol
LogP4.86
Rot. Bonds7

About ethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide

ethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide (PubChem CID 143370722) has the molecular formula C23H28IN3O3 and a molecular weight of 521.40 g/mol. Its IUPAC name is ethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Nameethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
PubChem CID143370722
Molecular FormulaC23H28IN3O3
Molecular Weight521.40 g/mol
Exact Mass521.12
IUPAC Nameethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCC.CCc1nn(-c2ccc(OC)cc2)c(C(=O)Nc2ccc(I)cc2)c1CCO
InChIInChI=1S/C21H22IN3O3.C2H6/c1-3-19-18(12-13-26)20(21(27)23-15-6-4-14(22)5-7-15)25(24-19)16-8-10-17(28-2)11-9-16;1-2/h4-11,26H,3,12-13H2,1-2H3,(H,23,27);1-2H3
InChIKeyZNCKOWNDABHXPA-UHFFFAOYSA-N
XLogP4.86
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.40
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide
CID 135218327
4-(2-hydroxyethyl)-1-(4-methoxyphenyl)-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide
CID 135218233
3-[3-ethyl-1-(4-methoxyphenyl)-5-(3-methylphenoxy)pyrazol-4-yl]-N-(4-methylphenyl)propanamide
CID 42850467
5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 55158417
4-chloro-N-(4-iodophenyl)-1-methyl-3-propylpyrazole-5-carboxamide
CID 985907
4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane
CID 142399111
2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol
CID 116817986
N-ethyl-3-[3-ethyl-1-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrazol-4-yl]propanamide
CID 46042471
3-[3-ethyl-5-(3-fluorophenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]-N-(3-fluorophenyl)propanamide
CID 46042454
N-(4-methoxyphenyl)-1,3-diphenylpyrazole-5-carboxamide
CID 7900022
1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 35281421
3-[3-ethyl-1-(4-methoxyphenyl)-5-phenoxypyrazol-4-yl]-N-methyl-N-propan-2-ylpropanamide
CID 46042417

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide?
The IUPAC name of ethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide (CID 143370722) is ethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for ethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide?
The canonical SMILES for ethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide is CC.CCc1nn(-c2ccc(OC)cc2)c(C(=O)Nc2ccc(I)cc2)c1CCO.
What is the InChIKey of ethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide?
The InChIKey is ZNCKOWNDABHXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN3O3.C2H6/c1-3-19-18(12-13-26)20(21(27)23-15-6-4-14(22)5-7-15)25(24-19)16-8-10-17(28-2)11-9-16;1-2/h4-11,26H,3,12-13H2,1-2H3,(H,23,27);1-2H3.
What are the key properties of ethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide?
ethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 521.40 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-4-(2-hydroxyethyl)-N-(4-iodophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 143370722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).