ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate

C12H19N3O2 — CID 70924413

IUPACethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2NC
InChIInChI=1S/C12H19N3O2/c1-3-17-12(16)8-15-11-6-4-5-10(13-2)9(11)7-14-15/h7,10,13H,3-6,8H2,1-2H3/t10-/m1/s1
InChIKeyVECXQXXKJLGOBC-SNVBAGLBSA-N
MW237.30 g/mol
LogP1.04
Rot. Bonds4

About ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate

ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 70924413) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID70924413
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2NC
InChIInChI=1S/C12H19N3O2/c1-3-17-12(16)8-15-11-6-4-5-10(13-2)9(11)7-14-15/h7,10,13H,3-6,8H2,1-2H3/t10-/m1/s1
InChIKeyVECXQXXKJLGOBC-SNVBAGLBSA-N
XLogP1.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 70924413) is ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCC[C@H]2NC.
What is the InChIKey of ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is VECXQXXKJLGOBC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-17-12(16)8-15-11-6-4-5-10(13-2)9(11)7-14-15/h7,10,13H,3-6,8H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 237.30 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 70924413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).