ethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate

C14H19F3N2O2 — CID 67442461

IUPACethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(F)(F)F)c2c1CCC(C)(C)C2
InChIInChI=1S/C14H19F3N2O2/c1-4-21-12(20)11-9-5-6-13(2,3)7-10(9)19(18-11)8-14(15,16)17/h4-8H2,1-3H3
InChIKeyYYYIEHMFMPODSW-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.14
Rot. Bonds3

About ethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate

ethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate (PubChem CID 67442461) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate
PubChem CID67442461
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Nameethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(F)(F)F)c2c1CCC(C)(C)C2
InChIInChI=1S/C14H19F3N2O2/c1-4-21-12(20)11-9-5-6-13(2,3)7-10(9)19(18-11)8-14(15,16)17/h4-8H2,1-3H3
InChIKeyYYYIEHMFMPODSW-UHFFFAOYSA-N
XLogP3.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate (CID 67442461) is ethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate is CCOC(=O)c1nn(CC(F)(F)F)c2c1CCC(C)(C)C2.
What is the InChIKey of ethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate?
The InChIKey is YYYIEHMFMPODSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-4-21-12(20)11-9-5-6-13(2,3)7-10(9)19(18-11)8-14(15,16)17/h4-8H2,1-3H3.
What are the key properties of ethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate?
ethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylate is sourced from PubChem (CID 67442461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).