ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate

C10H12F2N2O2 — CID 83854735

IUPACethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CCC(F)(F)C2
InChIInChI=1S/C10H12F2N2O2/c1-2-16-9(15)8-6-3-4-10(11,12)5-7(6)13-14-8/h2-5H2,1H3,(H,13,14)
InChIKeyVOQAHUIPGGKBHS-UHFFFAOYSA-N
MW230.21 g/mol
LogP1.71
Rot. Bonds2

About ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate

ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate (PubChem CID 83854735) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate
PubChem CID83854735
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Nameethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CCC(F)(F)C2
InChIInChI=1S/C10H12F2N2O2/c1-2-16-9(15)8-6-3-4-10(11,12)5-7(6)13-14-8/h2-5H2,1H3,(H,13,14)
InChIKeyVOQAHUIPGGKBHS-UHFFFAOYSA-N
XLogP1.71
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate 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 ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate (CID 83854735) is ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate is CCOC(=O)c1n[nH]c2c1CCC(F)(F)C2.
What is the InChIKey of ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate?
The InChIKey is VOQAHUIPGGKBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O2/c1-2-16-9(15)8-6-3-4-10(11,12)5-7(6)13-14-8/h2-5H2,1H3,(H,13,14).
What are the key properties of ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate?
ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate has a molecular weight of 230.21 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-difluoro-1,4,5,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 83854735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).