ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate

C13H18F2N2O2 — CID 121291967

IUPACethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c2c1[C@@H](C)[C@@H](C)C2(F)F
InChIInChI=1S/C13H18F2N2O2/c1-5-17-11-9(7(3)8(4)13(11,14)15)10(16-17)12(18)19-6-2/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyAEUPREPQAVGYPB-JGVFFNPUSA-N
MW272.29 g/mol
LogP2.92
Rot. Bonds3

About ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate

ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate (PubChem CID 121291967) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
PubChem CID121291967
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Nameethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c2c1[C@@H](C)[C@@H](C)C2(F)F
InChIInChI=1S/C13H18F2N2O2/c1-5-17-11-9(7(3)8(4)13(11,14)15)10(16-17)12(18)19-6-2/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyAEUPREPQAVGYPB-JGVFFNPUSA-N
XLogP2.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate with MolForge

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Related Compounds

2-[(2R,3S,4S)-9-ethoxycarbonyl-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 167307410
2-[(2R,4S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 146597772
ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate
CID 141253426
ethane;ethyl 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 143211364
ethyl 5-amino-4-(azetidin-3-yl)-1-propylpyrazole-3-carboxylate
CID 165476890
ethyl 5-amino-1-ethyl-4-pyrimidin-2-ylpyrazole-3-carboxylate
CID 165488403
ethyl 5-amino-4-methyl-1-propylpyrazole-3-carboxylate
CID 165463383
ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337
ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate
CID 69170091
2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid
CID 146597722
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl (2S,4R)-7-(2-methoxy-2-oxoethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 121290015

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate (CID 121291967) is ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate is CCOC(=O)c1nn(CC)c2c1[C@@H](C)[C@@H](C)C2(F)F.
What is the InChIKey of ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is AEUPREPQAVGYPB-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-5-17-11-9(7(3)8(4)13(11,14)15)10(16-17)12(18)19-6-2/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1.
What are the key properties of ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate?
ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 272.29 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 121291967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).