methyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate

C15H20N2O5 — CID 146240422

IUPACmethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate
SMILESCOC(=O)CCn1cc2c(n1)CCC(C(=O)CC(=O)OC)C2
InChIInChI=1S/C15H20N2O5/c1-21-14(19)5-6-17-9-11-7-10(3-4-12(11)16-17)13(18)8-15(20)22-2/h9-10H,3-8H2,1-2H3
InChIKeyONMBHSBMRKAODA-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.68
Rot. Bonds6

About methyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate

methyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate (PubChem CID 146240422) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate
PubChem CID146240422
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate
SMILESCOC(=O)CCn1cc2c(n1)CCC(C(=O)CC(=O)OC)C2
InChIInChI=1S/C15H20N2O5/c1-21-14(19)5-6-17-9-11-7-10(3-4-12(11)16-17)13(18)8-15(20)22-2/h9-10H,3-8H2,1-2H3
InChIKeyONMBHSBMRKAODA-UHFFFAOYSA-N
XLogP0.68
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate (CID 146240422) is methyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate is COC(=O)CCn1cc2c(n1)CCC(C(=O)CC(=O)OC)C2.
What is the InChIKey of methyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate?
The InChIKey is ONMBHSBMRKAODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-21-14(19)5-6-17-9-11-7-10(3-4-12(11)16-17)13(18)8-15(20)22-2/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate?
methyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate has a molecular weight of 308.33 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoate is sourced from PubChem (CID 146240422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).