1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol

C14H15F3N2O — CID 142754102

IUPAC1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol
SMILESCc1nn(Cc2ccccc2)c(C)c1C(O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O/c1-9-12(13(20)14(15,16)17)10(2)19(18-9)8-11-6-4-3-5-7-11/h3-7,13,20H,8H2,1-2H3
InChIKeyZCOVFWPYAGDSJS-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.14
Rot. Bonds3

About 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol (PubChem CID 142754102) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol
PubChem CID142754102
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol
SMILESCc1nn(Cc2ccccc2)c(C)c1C(O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O/c1-9-12(13(20)14(15,16)17)10(2)19(18-9)8-11-6-4-3-5-7-11/h3-7,13,20H,8H2,1-2H3
InChIKeyZCOVFWPYAGDSJS-UHFFFAOYSA-N
XLogP3.14
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol (CID 142754102) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol is Cc1nn(Cc2ccccc2)c(C)c1C(O)C(F)(F)F.
What is the InChIKey of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol?
The InChIKey is ZCOVFWPYAGDSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-9-12(13(20)14(15,16)17)10(2)19(18-9)8-11-6-4-3-5-7-11/h3-7,13,20H,8H2,1-2H3.
What are the key properties of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol?
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol has a molecular weight of 284.28 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 142754102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).