1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol

C10H16F2N2O — CID 83091093

IUPAC1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol
SMILESCn1cc(C(O)C(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C10H16F2N2O/c1-10(2,3)8-6(5-14(4)13-8)7(15)9(11)12/h5,7,9,15H,1-4H3
InChIKeyUQMRJGWXSASKQO-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.02
Rot. Bonds2

About 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol

1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol (PubChem CID 83091093) has the molecular formula C10H16F2N2O and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol
PubChem CID83091093
Molecular FormulaC10H16F2N2O
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol
SMILESCn1cc(C(O)C(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C10H16F2N2O/c1-10(2,3)8-6(5-14(4)13-8)7(15)9(11)12/h5,7,9,15H,1-4H3
InChIKeyUQMRJGWXSASKQO-UHFFFAOYSA-N
XLogP2.02
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol (CID 83091093) is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol is Cn1cc(C(O)C(F)F)c(C(C)(C)C)n1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol?
The InChIKey is UQMRJGWXSASKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O/c1-10(2,3)8-6(5-14(4)13-8)7(15)9(11)12/h5,7,9,15H,1-4H3.
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol?
1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol has a molecular weight of 218.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoroethanol is sourced from PubChem (CID 83091093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).