1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol

C13H13F3N2O — CID 90029496

IUPAC1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol
SMILESCc1nn(Cc2ccccc2)cc1C(O)C(F)(F)F
InChIInChI=1S/C13H13F3N2O/c1-9-11(12(19)13(14,15)16)8-18(17-9)7-10-5-3-2-4-6-10/h2-6,8,12,19H,7H2,1H3
InChIKeyQFCDTKVNQXNFCH-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.84
Rot. Bonds3

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

1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol (PubChem CID 90029496) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol
PubChem CID90029496
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol
SMILESCc1nn(Cc2ccccc2)cc1C(O)C(F)(F)F
InChIInChI=1S/C13H13F3N2O/c1-9-11(12(19)13(14,15)16)8-18(17-9)7-10-5-3-2-4-6-10/h2-6,8,12,19H,7H2,1H3
InChIKeyQFCDTKVNQXNFCH-UHFFFAOYSA-N
XLogP2.84
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.84
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-methylpyrazol-4-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol (CID 90029496) is 1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol is Cc1nn(Cc2ccccc2)cc1C(O)C(F)(F)F.
What is the InChIKey of 1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol?
The InChIKey is QFCDTKVNQXNFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-9-11(12(19)13(14,15)16)8-18(17-9)7-10-5-3-2-4-6-10/h2-6,8,12,19H,7H2,1H3.
What are the key properties of 1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol?
1-(1-benzyl-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanol has a molecular weight of 270.25 g/mol, XLogP of 2.84, 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-methylpyrazol-4-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 90029496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).