ethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate

C12H16F2N2O2 — CID 118136291

IUPACethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CCC(C)(C(F)F)C2
InChIInChI=1S/C12H16F2N2O2/c1-3-18-10(17)9-7-4-5-12(2,11(13)14)6-8(7)15-16-9/h11H,3-6H2,1-2H3,(H,15,16)
InChIKeyVRBONBXBKJDMRE-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.35
Rot. Bonds3

About ethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate

ethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate (PubChem CID 118136291) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate
PubChem CID118136291
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Nameethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CCC(C)(C(F)F)C2
InChIInChI=1S/C12H16F2N2O2/c1-3-18-10(17)9-7-4-5-12(2,11(13)14)6-8(7)15-16-9/h11H,3-6H2,1-2H3,(H,15,16)
InChIKeyVRBONBXBKJDMRE-UHFFFAOYSA-N
XLogP2.35
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate (CID 118136291) is ethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate is CCOC(=O)c1n[nH]c2c1CCC(C)(C(F)F)C2.
What is the InChIKey of ethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate?
The InChIKey is VRBONBXBKJDMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-3-18-10(17)9-7-4-5-12(2,11(13)14)6-8(7)15-16-9/h11H,3-6H2,1-2H3,(H,15,16).
What are the key properties of ethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate?
ethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate has a molecular weight of 258.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethyl)-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 118136291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).