ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate

C12H15IN4O4 — CID 158711948

IUPACethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1I.CCOC(=O)c1ccn[nH]1
InChIInChI=1S/C6H7IN2O2.C6H8N2O2/c1-2-11-6(10)5-4(7)3-8-9-5;1-2-10-6(9)5-3-4-7-8-5/h3H,2H2,1H3,(H,8,9);3-4H,2H2,1H3,(H,7,8)
InChIKeyIIVKACYRPIGHFC-UHFFFAOYSA-N
MW406.18 g/mol
LogP1.78
Rot. Bonds4

About ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate

ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate (PubChem CID 158711948) has the molecular formula C12H15IN4O4 and a molecular weight of 406.18 g/mol. Its IUPAC name is ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate
PubChem CID158711948
Molecular FormulaC12H15IN4O4
Molecular Weight406.18 g/mol
Exact Mass406.01
IUPAC Nameethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1I.CCOC(=O)c1ccn[nH]1
InChIInChI=1S/C6H7IN2O2.C6H8N2O2/c1-2-11-6(10)5-4(7)3-8-9-5;1-2-10-6(9)5-3-4-7-8-5/h3H,2H2,1H3,(H,8,9);3-4H,2H2,1H3,(H,7,8)
InChIKeyIIVKACYRPIGHFC-UHFFFAOYSA-N
XLogP1.78
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 144671830
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ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate
CID 115904616
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CID 55646655

Frequently Asked Questions

What is the IUPAC name of ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate (CID 158711948) is ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1I.CCOC(=O)c1ccn[nH]1.
What is the InChIKey of ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
The InChIKey is IIVKACYRPIGHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2O2.C6H8N2O2/c1-2-11-6(10)5-4(7)3-8-9-5;1-2-10-6(9)5-3-4-7-8-5/h3H,2H2,1H3,(H,8,9);3-4H,2H2,1H3,(H,7,8).
What are the key properties of ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate has a molecular weight of 406.18 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 158711948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).