bis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole

C22H26F6N4O6 — CID 176542897

IUPACbis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole
SMILESCCc1cn[nH]c1OCCC1(C(F)(F)F)CC1.FC(F)(F)C1(CCOc2ccn[nH]2)CC1.O=C=O.O=C=O
InChIInChI=1S/C11H15F3N2O.C9H11F3N2O.2CO2/c1-2-8-7-15-16-9(8)17-6-5-10(3-4-10)11(12,13)14;10-9(11,12)8(2-3-8)4-6-15-7-1-5-13-14-7;2*2-1-3/h7H,2-6H2,1H3,(H,15,16);1,5H,2-4,6H2,(H,13,14);;
InChIKeyHADAVXMLMSPLSU-UHFFFAOYSA-N
MW556.46 g/mol
LogP4.44
Rot. Bonds9

About bis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole

bis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole (PubChem CID 176542897) has the molecular formula C22H26F6N4O6 and a molecular weight of 556.46 g/mol. Its IUPAC name is bis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole.

Molecular Properties

Compound Namebis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole
PubChem CID176542897
Molecular FormulaC22H26F6N4O6
Molecular Weight556.46 g/mol
Exact Mass556.18
IUPAC Namebis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole
SMILESCCc1cn[nH]c1OCCC1(C(F)(F)F)CC1.FC(F)(F)C1(CCOc2ccn[nH]2)CC1.O=C=O.O=C=O
InChIInChI=1S/C11H15F3N2O.C9H11F3N2O.2CO2/c1-2-8-7-15-16-9(8)17-6-5-10(3-4-10)11(12,13)14;10-9(11,12)8(2-3-8)4-6-15-7-1-5-13-14-7;2*2-1-3/h7H,2-6H2,1H3,(H,15,16);1,5H,2-4,6H2,(H,13,14);;
InChIKeyHADAVXMLMSPLSU-UHFFFAOYSA-N
XLogP4.44
TPSA144.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1H-pyrazol-5-yloxy)-3-[1-(trifluoromethyl)cyclopropyl]propan-2-one
CID 139389315
carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole
CID 176525435
5-ethoxy-1H-pyrazole;hydrochloride
CID 174906151
trimethyl(1H-pyrazol-5-yloxymethyl)silane
CID 155784154
5-(trifluoromethoxy)-1H-pyrazole
CID 76545932
5-(2,2,3,3,4,4,4-heptafluorobutoxy)-1H-pyrazole
CID 141346603
tert-butyl 4-ethyl-5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 4-ethyl-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;bis(carbon dioxide);2-[1-(trifluoromethyl)cyclopropyl]ethanol
CID 176543204
5-(1H-pyrazol-5-yloxy)pentan-1-amine;hydrochloride
CID 164885817
5-prop-2-ynoxy-1H-pyrazole
CID 139451946
tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate
CID 164885813
5-(7-bicyclo[2.2.1]heptanylmethoxy)-1H-pyrazole
CID 134587422
CID 174155754
CID 174155754

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole?
The IUPAC name of bis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole (CID 176542897) is bis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole.
What is the SMILES notation for bis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole?
The canonical SMILES for bis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole is CCc1cn[nH]c1OCCC1(C(F)(F)F)CC1.FC(F)(F)C1(CCOc2ccn[nH]2)CC1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole?
The InChIKey is HADAVXMLMSPLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O.C9H11F3N2O.2CO2/c1-2-8-7-15-16-9(8)17-6-5-10(3-4-10)11(12,13)14;10-9(11,12)8(2-3-8)4-6-15-7-1-5-13-14-7;2*2-1-3/h7H,2-6H2,1H3,(H,15,16);1,5H,2-4,6H2,(H,13,14);;.
What are the key properties of bis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole?
bis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole has a molecular weight of 556.46 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole;5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole is sourced from PubChem (CID 176542897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).