ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate

C15H20I2N4O4 — CID 159800695

IUPACethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(I)[nH]n1.CCOC(=O)c1cc(I)nn1C(C)C
InChIInChI=1S/C9H13IN2O2.C6H7IN2O2/c1-4-14-9(13)7-5-8(10)11-12(7)6(2)3;1-2-11-6(10)4-3-5(7)9-8-4/h5-6H,4H2,1-3H3;3H,2H2,1H3,(H,8,9)
InChIKeyNJTBUHUQZKAOJE-UHFFFAOYSA-N
MW574.16 g/mol
LogP3.44
Rot. Bonds5

About ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate

ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate (PubChem CID 159800695) has the molecular formula C15H20I2N4O4 and a molecular weight of 574.16 g/mol. Its IUPAC name is ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate
PubChem CID159800695
Molecular FormulaC15H20I2N4O4
Molecular Weight574.16 g/mol
Exact Mass573.96
IUPAC Nameethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(I)[nH]n1.CCOC(=O)c1cc(I)nn1C(C)C
InChIInChI=1S/C9H13IN2O2.C6H7IN2O2/c1-4-14-9(13)7-5-8(10)11-12(7)6(2)3;1-2-11-6(10)4-3-5(7)9-8-4/h5-6H,4H2,1-3H3;3H,2H2,1H3,(H,8,9)
InChIKeyNJTBUHUQZKAOJE-UHFFFAOYSA-N
XLogP3.44
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
CID 169144775
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CID 164570952
ethyl 5-pentan-3-yl-1H-pyrazole-3-carboxylate
CID 71624416
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
ethyl 1-propan-2-yl-3-pyridin-3-ylpyrazole-5-carboxylate
CID 163398875
ethyl 5-trimethylsilyl-1H-pyrazole-3-carboxylate
CID 11975148
ethyl 1-propan-2-yl-5-pyridin-4-ylpyrazole-3-carboxylate
CID 137422329
ethyl 5-(phenylmethoxymethyl)-1H-pyrazole-3-carboxylate
CID 90326274
ethyl 1-ethyl-3-propan-2-ylpyrazole-5-carboxylate
CID 112727118
ethyl 2-propan-2-yltriazole-4-carboxylate
CID 58356328
ethyl 1-ethyl-4-iodopyrrole-2-carboxylate
CID 68698718
ethyl 5-[(2S)-1-methylspiro[2.2]pentan-2-yl]-1H-pyrazole-3-carboxylate
CID 143252415

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate (CID 159800695) is ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(I)[nH]n1.CCOC(=O)c1cc(I)nn1C(C)C.
What is the InChIKey of ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate?
The InChIKey is NJTBUHUQZKAOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O2.C6H7IN2O2/c1-4-14-9(13)7-5-8(10)11-12(7)6(2)3;1-2-11-6(10)4-3-5(7)9-8-4/h5-6H,4H2,1-3H3;3H,2H2,1H3,(H,8,9).
What are the key properties of ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate?
ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate has a molecular weight of 574.16 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-1-propan-2-ylpyrazole-5-carboxylate;ethyl 5-iodo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 159800695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).