ethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate

C10H13IN2O3 — CID 103484780

IUPACethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)Cn1cc(I)cn1
InChIInChI=1S/C10H13IN2O3/c1-2-16-10(15)4-3-9(14)7-13-6-8(11)5-12-13/h5-6H,2-4,7H2,1H3
InChIKeyNZPSHMZKPOYRRL-UHFFFAOYSA-N
MW336.13 g/mol
LogP1.40
Rot. Bonds6

About ethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate

ethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate (PubChem CID 103484780) has the molecular formula C10H13IN2O3 and a molecular weight of 336.13 g/mol. Its IUPAC name is ethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate
PubChem CID103484780
Molecular FormulaC10H13IN2O3
Molecular Weight336.13 g/mol
Exact Mass336.00
IUPAC Nameethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)Cn1cc(I)cn1
InChIInChI=1S/C10H13IN2O3/c1-2-16-10(15)4-3-9(14)7-13-6-8(11)5-12-13/h5-6H,2-4,7H2,1H3
InChIKeyNZPSHMZKPOYRRL-UHFFFAOYSA-N
XLogP1.40
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate?
The IUPAC name of ethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate (CID 103484780) is ethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate?
The canonical SMILES for ethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate is CCOC(=O)CCC(=O)Cn1cc(I)cn1.
What is the InChIKey of ethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate?
The InChIKey is NZPSHMZKPOYRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O3/c1-2-16-10(15)4-3-9(14)7-13-6-8(11)5-12-13/h5-6H,2-4,7H2,1H3.
What are the key properties of ethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate?
ethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate has a molecular weight of 336.13 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-iodopyrazol-1-yl)-4-oxopentanoate is sourced from PubChem (CID 103484780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).