ethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate

C15H13ClN4O3 — CID 139218948

IUPACethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate
SMILESCCOC(=O)COc1nncc2c(Cl)n(-c3ccccc3)nc12
InChIInChI=1S/C15H13ClN4O3/c1-2-22-12(21)9-23-15-13-11(8-17-18-15)14(16)20(19-13)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyHMHBWVLFXRUAPL-UHFFFAOYSA-N
MW332.75 g/mol
LogP2.41
Rot. Bonds5

About ethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate

ethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate (PubChem CID 139218948) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate
PubChem CID139218948
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Nameethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate
SMILESCCOC(=O)COc1nncc2c(Cl)n(-c3ccccc3)nc12
InChIInChI=1S/C15H13ClN4O3/c1-2-22-12(21)9-23-15-13-11(8-17-18-15)14(16)20(19-13)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyHMHBWVLFXRUAPL-UHFFFAOYSA-N
XLogP2.41
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate?
The IUPAC name of ethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate (CID 139218948) is ethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate.
What is the SMILES notation for ethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate?
The canonical SMILES for ethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate is CCOC(=O)COc1nncc2c(Cl)n(-c3ccccc3)nc12.
What is the InChIKey of ethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate?
The InChIKey is HMHBWVLFXRUAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3/c1-2-22-12(21)9-23-15-13-11(8-17-18-15)14(16)20(19-13)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate?
ethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate has a molecular weight of 332.75 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)oxyacetate is sourced from PubChem (CID 139218948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).