methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate

C12H13N3O2 — CID 170501103

IUPACmethyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc2c(N)n[nH]c2c1
InChIInChI=1S/C12H13N3O2/c1-17-11(16)4-2-3-8-5-6-9-10(7-8)14-15-12(9)13/h2-3,5-7H,4H2,1H3,(H3,13,14,15)
InChIKeyOQGRKYJXXWGCCR-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.72
Rot. Bonds3

About methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate

methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate (PubChem CID 170501103) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate
PubChem CID170501103
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Namemethyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc2c(N)n[nH]c2c1
InChIInChI=1S/C12H13N3O2/c1-17-11(16)4-2-3-8-5-6-9-10(7-8)14-15-12(9)13/h2-3,5-7H,4H2,1H3,(H3,13,14,15)
InChIKeyOQGRKYJXXWGCCR-UHFFFAOYSA-N
XLogP1.72
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate?
The IUPAC name of methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate (CID 170501103) is methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate?
The canonical SMILES for methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate is COC(=O)CC=Cc1ccc2c(N)n[nH]c2c1.
What is the InChIKey of methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate?
The InChIKey is OQGRKYJXXWGCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-17-11(16)4-2-3-8-5-6-9-10(7-8)14-15-12(9)13/h2-3,5-7H,4H2,1H3,(H3,13,14,15).
What are the key properties of methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate?
methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate has a molecular weight of 231.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-1H-indazol-6-yl)but-3-enoate is sourced from PubChem (CID 170501103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).