methyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate

C12H16N2O3 — CID 146240396

IUPACmethyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate
SMILESCOC(=O)CCn1cc2c(n1)CCC(C=O)C2
InChIInChI=1S/C12H16N2O3/c1-17-12(16)4-5-14-7-10-6-9(8-15)2-3-11(10)13-14/h7-9H,2-6H2,1H3
InChIKeyHEKLYNQRDAREMB-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.75
Rot. Bonds4

About methyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate

methyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate (PubChem CID 146240396) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate
PubChem CID146240396
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate
SMILESCOC(=O)CCn1cc2c(n1)CCC(C=O)C2
InChIInChI=1S/C12H16N2O3/c1-17-12(16)4-5-14-7-10-6-9(8-15)2-3-11(10)13-14/h7-9H,2-6H2,1H3
InChIKeyHEKLYNQRDAREMB-UHFFFAOYSA-N
XLogP0.75
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate?
The IUPAC name of methyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate (CID 146240396) is methyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate?
The canonical SMILES for methyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate is COC(=O)CCn1cc2c(n1)CCC(C=O)C2.
What is the InChIKey of methyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate?
The InChIKey is HEKLYNQRDAREMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-17-12(16)4-5-14-7-10-6-9(8-15)2-3-11(10)13-14/h7-9H,2-6H2,1H3.
What are the key properties of methyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate?
methyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate has a molecular weight of 236.27 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-formyl-4,5,6,7-tetrahydroindazol-2-yl)propanoate is sourced from PubChem (CID 146240396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).