1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol

C7H9F3N2O2 — CID 169156001

IUPAC1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol
SMILESCc1cnn(C)c1C(O)(O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O2/c1-4-3-11-12(2)5(4)6(13,14)7(8,9)10/h3,13-14H,1-2H3
InChIKeyBFBNEIQCUDDRFR-UHFFFAOYSA-N
MW210.15 g/mol
LogP0.43
Rot. Bonds1

About 1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol

1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol (PubChem CID 169156001) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.15 g/mol. Its IUPAC name is 1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol.

Molecular Properties

Compound Name1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol
PubChem CID169156001
Molecular FormulaC7H9F3N2O2
Molecular Weight210.15 g/mol
Exact Mass210.06
IUPAC Name1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol
SMILESCc1cnn(C)c1C(O)(O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O2/c1-4-3-11-12(2)5(4)6(13,14)7(8,9)10/h3,13-14H,1-2H3
InChIKeyBFBNEIQCUDDRFR-UHFFFAOYSA-N
XLogP0.43
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol?
The IUPAC name of 1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol (CID 169156001) is 1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol.
What is the SMILES notation for 1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol?
The canonical SMILES for 1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol is Cc1cnn(C)c1C(O)(O)C(F)(F)F.
What is the InChIKey of 1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol?
The InChIKey is BFBNEIQCUDDRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O2/c1-4-3-11-12(2)5(4)6(13,14)7(8,9)10/h3,13-14H,1-2H3.
What are the key properties of 1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol?
1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol has a molecular weight of 210.15 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylpyrazol-5-yl)-2,2,2-trifluoroethane-1,1-diol is sourced from PubChem (CID 169156001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).