ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate

C14H15IN2O2 — CID 15353981

IUPACethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(I)n(-c2ccccc2CC)n1
InChIInChI=1S/C14H15IN2O2/c1-3-10-7-5-6-8-12(10)17-13(15)9-11(16-17)14(18)19-4-2/h5-9H,3-4H2,1-2H3
InChIKeyBKYUMAVQMKWOJD-UHFFFAOYSA-N
MW370.19 g/mol
LogP3.22
Rot. Bonds4

About ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate

ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate (PubChem CID 15353981) has the molecular formula C14H15IN2O2 and a molecular weight of 370.19 g/mol. Its IUPAC name is ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate
PubChem CID15353981
Molecular FormulaC14H15IN2O2
Molecular Weight370.19 g/mol
Exact Mass370.02
IUPAC Nameethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(I)n(-c2ccccc2CC)n1
InChIInChI=1S/C14H15IN2O2/c1-3-10-7-5-6-8-12(10)17-13(15)9-11(16-17)14(18)19-4-2/h5-9H,3-4H2,1-2H3
InChIKeyBKYUMAVQMKWOJD-UHFFFAOYSA-N
XLogP3.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate
CID 68753550
ethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate
CID 23157226
ethyl 1-[2-(hydroxymethyl)-4-methoxyphenyl]-5-methylpyrazole-3-carboxylate
CID 11369769
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912
ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate
CID 170872121
ethyl 5-amino-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 75357933
1-(2-ethylphenyl)-5-(methoxymethyl)pyrazole-3-carboxylic acid
CID 82362041
diethyl 1-[[2-(methoxymethyl)phenyl]methyl]pyrazole-3,5-dicarboxylate
CID 167760051
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate
CID 129139557

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate (CID 15353981) is ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate is CCOC(=O)c1cc(I)n(-c2ccccc2CC)n1.
What is the InChIKey of ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate?
The InChIKey is BKYUMAVQMKWOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O2/c1-3-10-7-5-6-8-12(10)17-13(15)9-11(16-17)14(18)19-4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate?
ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate has a molecular weight of 370.19 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate is sourced from PubChem (CID 15353981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).