5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole

C14H20N2O2 — CID 59050166

IUPAC5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole
SMILESC#COC1(OCC)CCc2nn(C(C)C)cc2C1
InChIInChI=1S/C14H20N2O2/c1-5-17-14(18-6-2)8-7-13-12(9-14)10-16(15-13)11(3)4/h1,10-11H,6-9H2,2-4H3
InChIKeyTZAPGFLQTFODPD-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.29
Rot. Bonds4

About 5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole

5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole (PubChem CID 59050166) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole.

Molecular Properties

Compound Name5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole
PubChem CID59050166
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole
SMILESC#COC1(OCC)CCc2nn(C(C)C)cc2C1
InChIInChI=1S/C14H20N2O2/c1-5-17-14(18-6-2)8-7-13-12(9-14)10-16(15-13)11(3)4/h1,10-11H,6-9H2,2-4H3
InChIKeyTZAPGFLQTFODPD-UHFFFAOYSA-N
XLogP2.29
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1'-[(5-fluorocyclohexa-2,4-dien-1-yl)methyl]spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]
CID 68334300
1'-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]
CID 14128504
2-Propan-2-yl-4,5,6,7-tetrahydroindazol-5-ol
CID 59050164
5,5-dimethyl-2'-propan-2-ylspiro[1,3-dioxane-2,5'-6,7-dihydro-4H-indazole]
CID 59050179
1'-propylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]
CID 68334251
(Z)-N-methyl-N-[2-(5-methyl-5-propoxy-6,7-dihydro-4H-indazol-2-yl)ethyl]-2-prop-2-enylpent-3-en-1-amine
CID 68334341
5-methyl-1-(3-methylbutyl)-5-propoxy-6,7-dihydro-4H-indazole
CID 68334349
1'-propan-2-ylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]
CID 68334425
1-Cyclohexyl-4,5,6,7-tetrahydroindazol-5-ol
CID 83414805
1',3'-diethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]
CID 118578676
1-(1,4-Dioxaspiro[4.5]decan-8-yl)-4-ethyl-3-methylpyrazole
CID 123289657
1-(1,4-Dioxaspiro[4.5]decan-8-yl)-4-ethyl-5-methylpyrazole
CID 123448714

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole?
The IUPAC name of 5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole (CID 59050166) is 5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole.
What is the SMILES notation for 5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole?
The canonical SMILES for 5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole is C#COC1(OCC)CCc2nn(C(C)C)cc2C1.
What is the InChIKey of 5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole?
The InChIKey is TZAPGFLQTFODPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-5-17-14(18-6-2)8-7-13-12(9-14)10-16(15-13)11(3)4/h1,10-11H,6-9H2,2-4H3.
What are the key properties of 5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole?
5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole has a molecular weight of 248.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-5-ethynoxy-2-propan-2-yl-6,7-dihydro-4H-indazole is sourced from PubChem (CID 59050166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).