1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid

C9H10F6N2O3 — CID 167630863

IUPAC1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCC(F)(F)F)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O.C2HF3O2/c1-5-3-6(11-12(5)2)13-4-7(8,9)10;3-2(4,5)1(6)7/h3H,4H2,1-2H3;(H,6,7)
InChIKeySMIUIIRSDKCDRA-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.30
Rot. Bonds2

About 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid

1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid (PubChem CID 167630863) has the molecular formula C9H10F6N2O3 and a molecular weight of 308.18 g/mol. Its IUPAC name is 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid
PubChem CID167630863
Molecular FormulaC9H10F6N2O3
Molecular Weight308.18 g/mol
Exact Mass308.06
IUPAC Name1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCC(F)(F)F)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O.C2HF3O2/c1-5-3-6(11-12(5)2)13-4-7(8,9)10;3-2(4,5)1(6)7/h3H,4H2,1-2H3;(H,6,7)
InChIKeySMIUIIRSDKCDRA-UHFFFAOYSA-N
XLogP2.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy}acetic acid
CID 2801295
5-Ethoxy-1,3-dimethyl-1H-pyrazole
CID 6422219
5-(Difluoromethoxy)-1,3-dimethyl-1H-pyrazole
CID 17770018
5-methoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 53907218
5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 56605347
3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 59739605
1-Methyl-5-(prop-2-yn-1-yloxy)-3-(trifluoromethyl)-1H-pyrazole
CID 91560620
Pyrazole, 3-ethoxy-1,5-dimethyl-
CID 15447206
3-[(1,3-dimethyl-1H-pyrazol-5-yl)oxy]propan-1-amine
CID 81346017
1-Methyl-3-(prop-2-yn-1-yloxy)-5-(trifluoromethyl)-1H-pyrazole
CID 86035367
2-[1,4-Dimethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-fluoroacetic acid
CID 178327549
1,3-Dimethyl-5-(1-methylethoxy)-1H-pyrazole
CID 53918670

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid (CID 167630863) is 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid is Cc1cc(OCC(F)(F)F)nn1C.O=C(O)C(F)(F)F.
What is the InChIKey of 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid?
The InChIKey is SMIUIIRSDKCDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O.C2HF3O2/c1-5-3-6(11-12(5)2)13-4-7(8,9)10;3-2(4,5)1(6)7/h3H,4H2,1-2H3;(H,6,7).
What are the key properties of 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid?
1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 308.18 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167630863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).