ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate

C10H10IN3O3 — CID 122155131

IUPACethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccon2)nc1I
InChIInChI=1S/C10H10IN3O3/c1-2-16-10(15)8-6-14(12-9(8)11)5-7-3-4-17-13-7/h3-4,6H,2,5H2,1H3
InChIKeyABHMCNNZPDUBTL-UHFFFAOYSA-N
MW347.11 g/mol
LogP1.70
Rot. Bonds4

About ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate

ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate (PubChem CID 122155131) has the molecular formula C10H10IN3O3 and a molecular weight of 347.11 g/mol. Its IUPAC name is ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate
PubChem CID122155131
Molecular FormulaC10H10IN3O3
Molecular Weight347.11 g/mol
Exact Mass346.98
IUPAC Nameethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccon2)nc1I
InChIInChI=1S/C10H10IN3O3/c1-2-16-10(15)8-6-14(12-9(8)11)5-7-3-4-17-13-7/h3-4,6H,2,5H2,1H3
InChIKeyABHMCNNZPDUBTL-UHFFFAOYSA-N
XLogP1.70
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.11
LogP ≤ 51.70
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

ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate
CID 153484158
ethyl 7-methyl-1-(1,2-oxazol-3-ylmethyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 86777733
N,N-diethylethanamine;ethyl 1,2-oxazole-3-carboxylate
CID 160647596
ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate
CID 145301693
ethyl 6-(1,2-oxazol-3-ylmethylamino)pyridine-3-carboxylate
CID 79492611
ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate
CID 140879642
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 3-iodopyridazine-4-carboxylate
CID 15882193
ethyl 2-(1,2-oxazol-3-ylmethylamino)pentanoate
CID 79502591
ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 23088347
ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate
CID 81177419

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate (CID 122155131) is ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccon2)nc1I.
What is the InChIKey of ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate?
The InChIKey is ABHMCNNZPDUBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN3O3/c1-2-16-10(15)8-6-14(12-9(8)11)5-7-3-4-17-13-7/h3-4,6H,2,5H2,1H3.
What are the key properties of ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate?
ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate has a molecular weight of 347.11 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 122155131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).