ethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate

C13H18F4N2O2 — CID 142291427

IUPACethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate
SMILESCC.CCOC(=O)Cn1nc(C(F)F)c2c1C(F)(F)CC2
InChIInChI=1S/C11H12F4N2O2.C2H6/c1-2-19-7(18)5-17-9-6(3-4-11(9,14)15)8(16-17)10(12)13;1-2/h10H,2-5H2,1H3;1-2H3
InChIKeyXXUQGWKQUMFQGI-UHFFFAOYSA-N
MW310.29 g/mol
LogP3.45
Rot. Bonds4

About ethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate

ethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate (PubChem CID 142291427) has the molecular formula C13H18F4N2O2 and a molecular weight of 310.29 g/mol. Its IUPAC name is ethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate
PubChem CID142291427
Molecular FormulaC13H18F4N2O2
Molecular Weight310.29 g/mol
Exact Mass310.13
IUPAC Nameethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate
SMILESCC.CCOC(=O)Cn1nc(C(F)F)c2c1C(F)(F)CC2
InChIInChI=1S/C11H12F4N2O2.C2H6/c1-2-19-7(18)5-17-9-6(3-4-11(9,14)15)8(16-17)10(12)13;1-2/h10H,2-5H2,1H3;1-2H3
InChIKeyXXUQGWKQUMFQGI-UHFFFAOYSA-N
XLogP3.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]acetic acid
CID 653577
methyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 788041
methylethyl 2-[3-(trifluoromethyl)-1H-4,5,6,7-tetrahydroindazolyl]acetate
CID 788044
Methyl 5,6-dihydro-3-(trifluoromethyl)-1(4H)-cyclopentapyrazoleacetate
CID 788045
3-(Difluoromethyl)-5,6-dihydro-1(4H)-cyclopentapyrazoleacetic acid
CID 19614722
Ethyl 2-((3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa(3,4)cyclopenta(1,2-c)pyrazol-1-yl)acetate
CID 139533037
Ethyl 2-(3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetate
CID 71186870
2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]propanoic acid
CID 19616916
1-Methylethyl 5,6-dihydro-3-(trifluoromethyl)-1(4H)-cyclopentapyrazoleacetate
CID 788047
1-(morpholin-4-yl)-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]ethanone
CID 1223613
ethyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 17060238
Ethyl 2-(3-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 58242730

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate?
The IUPAC name of ethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate (CID 142291427) is ethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate.
What is the SMILES notation for ethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate?
The canonical SMILES for ethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate is CC.CCOC(=O)Cn1nc(C(F)F)c2c1C(F)(F)CC2.
What is the InChIKey of ethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate?
The InChIKey is XXUQGWKQUMFQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O2.C2H6/c1-2-19-7(18)5-17-9-6(3-4-11(9,14)15)8(16-17)10(12)13;1-2/h10H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate?
ethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate has a molecular weight of 310.29 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[3-(difluoromethyl)-6,6-difluoro-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetate is sourced from PubChem (CID 142291427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).