ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate

C12H11IN2O2 — CID 22831672

IUPACethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1-c1ccc(I)cc1
InChIInChI=1S/C12H11IN2O2/c1-2-17-12(16)10-7-14-15-11(10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15)
InChIKeyFETKSBQVLGSXHN-UHFFFAOYSA-N
MW342.14 g/mol
LogP2.86
Rot. Bonds3

About ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate

ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate (PubChem CID 22831672) has the molecular formula C12H11IN2O2 and a molecular weight of 342.14 g/mol. Its IUPAC name is ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate
PubChem CID22831672
Molecular FormulaC12H11IN2O2
Molecular Weight342.14 g/mol
Exact Mass341.99
IUPAC Nameethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1-c1ccc(I)cc1
InChIInChI=1S/C12H11IN2O2/c1-2-17-12(16)10-7-14-15-11(10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15)
InChIKeyFETKSBQVLGSXHN-UHFFFAOYSA-N
XLogP2.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 22831657
ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 75360689
2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate
CID 75523916
4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
CID 19599802
ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate
CID 145046879
[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 5-phenyl-1H-pyrazole-4-carboxylate
CID 55547095
ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate
CID 123571430
ethyl 5-(2-amino-2-ethoxyethenyl)-1H-pyrazole-4-carboxylate
CID 70087855
ethyl 5-[(2-amino-2-methylpropanoyl)amino]-1H-pyrazole-4-carboxylate
CID 110479995
(2-carbamoylphenyl)methyl 5-phenyl-1H-pyrazole-4-carboxylate
CID 75500873
5-(4-ethylphenyl)-N-[(4-ethylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824428
ethyl 5-(1-methoxyethyl)-1H-pyrazole-4-carboxylate
CID 86692037

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate (CID 22831672) is ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1-c1ccc(I)cc1.
What is the InChIKey of ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate?
The InChIKey is FETKSBQVLGSXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O2/c1-2-17-12(16)10-7-14-15-11(10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate has a molecular weight of 342.14 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 22831672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).