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

C14H18N2O5 — CID 146240409

IUPAC3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid
SMILESCOC(=O)CCn1cc2c(n1)CCC(C(=O)CC(=O)O)C2
InChIInChI=1S/C14H18N2O5/c1-21-14(20)4-5-16-8-10-6-9(2-3-11(10)15-16)12(17)7-13(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyPZTKRQAFGSTVMB-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.59
Rot. Bonds6

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

3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid (PubChem CID 146240409) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid
PubChem CID146240409
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid
SMILESCOC(=O)CCn1cc2c(n1)CCC(C(=O)CC(=O)O)C2
InChIInChI=1S/C14H18N2O5/c1-21-14(20)4-5-16-8-10-6-9(2-3-11(10)15-16)12(17)7-13(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyPZTKRQAFGSTVMB-UHFFFAOYSA-N
XLogP0.59
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid (CID 146240409) is 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid is COC(=O)CCn1cc2c(n1)CCC(C(=O)CC(=O)O)C2.
What is the InChIKey of 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid?
The InChIKey is PZTKRQAFGSTVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-14(20)4-5-16-8-10-6-9(2-3-11(10)15-16)12(17)7-13(18)19/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid?
3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxopropanoic acid is sourced from PubChem (CID 146240409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).