ethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate

C20H16IN3O3 — CID 70245193

IUPACethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2I)c(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C20H16IN3O3/c1-3-27-20(25)18-15(12-22)19(13-8-10-14(26-2)11-9-13)24(23-18)17-7-5-4-6-16(17)21/h4-11H,3H2,1-2H3
InChIKeyRUXCJKVHXLMQQL-UHFFFAOYSA-N
MW473.27 g/mol
LogP4.20
Rot. Bonds5

About ethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate

ethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 70245193) has the molecular formula C20H16IN3O3 and a molecular weight of 473.27 g/mol. Its IUPAC name is ethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
PubChem CID70245193
Molecular FormulaC20H16IN3O3
Molecular Weight473.27 g/mol
Exact Mass473.02
IUPAC Nameethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2I)c(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C20H16IN3O3/c1-3-27-20(25)18-15(12-22)19(13-8-10-14(26-2)11-9-13)24(23-18)17-7-5-4-6-16(17)21/h4-11H,3H2,1-2H3
InChIKeyRUXCJKVHXLMQQL-UHFFFAOYSA-N
XLogP4.20
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.27
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 750186
Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
5-(4-Ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
CID 127047005
1-(4-Phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid
CID 127047006
methyl 1-((4-methoxyphenyl)methyl)-1H-indazole-3-carboxylate
CID 17859014
Ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
CID 42601288
4-cyano-1-(2-(125I)iodophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 44471685
N-(4-Cyanotetrahydro-2H-pyran-4-yl)-1-(2-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-1H-pyrazole-3-carboxamide
CID 52951480
1-(3-Bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid
CID 118735611
Ethyl 5-[4-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
CID 118736178
5-(4-Phenylmethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 127047008
Ethyl 4-[(tert-butylamino)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxylate
CID 162661695

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate (CID 70245193) is ethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2I)c(-c2ccc(OC)cc2)c1C#N.
What is the InChIKey of ethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is RUXCJKVHXLMQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN3O3/c1-3-27-20(25)18-15(12-22)19(13-8-10-14(26-2)11-9-13)24(23-18)17-7-5-4-6-16(17)21/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate?
ethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 473.27 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-1-(2-iodophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 70245193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).