methyl 1-ethynylindazole-7-carboxylate

C11H8N2O2 — CID 152655100

IUPACmethyl 1-ethynylindazole-7-carboxylate
SMILESC#Cn1ncc2cccc(C(=O)OC)c21
InChIInChI=1S/C11H8N2O2/c1-3-13-10-8(7-12-13)5-4-6-9(10)11(14)15-2/h1,4-7H,2H3
InChIKeyZIJCLWHSCDMMDN-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.26
Rot. Bonds1

About methyl 1-ethynylindazole-7-carboxylate

methyl 1-ethynylindazole-7-carboxylate (PubChem CID 152655100) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is methyl 1-ethynylindazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethynylindazole-7-carboxylate
PubChem CID152655100
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Namemethyl 1-ethynylindazole-7-carboxylate
SMILESC#Cn1ncc2cccc(C(=O)OC)c21
InChIInChI=1S/C11H8N2O2/c1-3-13-10-8(7-12-13)5-4-6-9(10)11(14)15-2/h1,4-7H,2H3
InChIKeyZIJCLWHSCDMMDN-UHFFFAOYSA-N
XLogP1.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-ethynylindazole-7-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 1-[1-(4-bromophenyl)ethyl]indazole-7-carboxylate
CID 153439790
methyl 1-(2-trimethylsilylethoxymethyl)indazole-7-carboxylate
CID 167405141
methyl 1-(2,4-dimethylpiperazin-1-yl)indazole-7-carboxylate
CID 176741521
methyl 1-[dideuterio-(2,3-difluorophenyl)methyl]indazole-7-carboxylate
CID 155665092
methyl 1-formylindole-7-carboxylate
CID 139994209
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 3-ethoxybenzimidazole-4-carboxylate
CID 141072626
methyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate
CID 118938344
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 2-bromo-3-ethynylbenzoate
CID 118078006

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethynylindazole-7-carboxylate?
The IUPAC name of methyl 1-ethynylindazole-7-carboxylate (CID 152655100) is methyl 1-ethynylindazole-7-carboxylate.
What is the SMILES notation for methyl 1-ethynylindazole-7-carboxylate?
The canonical SMILES for methyl 1-ethynylindazole-7-carboxylate is C#Cn1ncc2cccc(C(=O)OC)c21.
What is the InChIKey of methyl 1-ethynylindazole-7-carboxylate?
The InChIKey is ZIJCLWHSCDMMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-3-13-10-8(7-12-13)5-4-6-9(10)11(14)15-2/h1,4-7H,2H3.
What are the key properties of methyl 1-ethynylindazole-7-carboxylate?
methyl 1-ethynylindazole-7-carboxylate has a molecular weight of 200.20 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethynylindazole-7-carboxylate is sourced from PubChem (CID 152655100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).