ethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate

C12H16F2N2O2 — CID 58559122

IUPACethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c2c1CCC(F)(F)C2
InChIInChI=1S/C12H16F2N2O2/c1-3-16-9-7-12(13,14)6-5-8(9)10(15-16)11(17)18-4-2/h3-7H2,1-2H3
InChIKeyINZLWVRWDYSCGC-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.20
Rot. Bonds3

About ethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate

ethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate (PubChem CID 58559122) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate
PubChem CID58559122
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Nameethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c2c1CCC(F)(F)C2
InChIInChI=1S/C12H16F2N2O2/c1-3-16-9-7-12(13,14)6-5-8(9)10(15-16)11(17)18-4-2/h3-7H2,1-2H3
InChIKeyINZLWVRWDYSCGC-UHFFFAOYSA-N
XLogP2.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate (CID 58559122) is ethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate is CCOC(=O)c1nn(CC)c2c1CCC(F)(F)C2.
What is the InChIKey of ethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate?
The InChIKey is INZLWVRWDYSCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-3-16-9-7-12(13,14)6-5-8(9)10(15-16)11(17)18-4-2/h3-7H2,1-2H3.
What are the key properties of ethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate?
ethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate has a molecular weight of 258.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazole-3-carboxylate is sourced from PubChem (CID 58559122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).