1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol

C9H13F3N2O — CID 79584950

IUPAC1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol
SMILESCc1c(C(O)CCC(F)(F)F)cnn1C
InChIInChI=1S/C9H13F3N2O/c1-6-7(5-13-14(6)2)8(15)3-4-9(10,11)12/h5,8,15H,3-4H2,1-2H3
InChIKeyASCNKUNZIGCRGC-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.10
Rot. Bonds3

About 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol

1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol (PubChem CID 79584950) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol
PubChem CID79584950
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol
SMILESCc1c(C(O)CCC(F)(F)F)cnn1C
InChIInChI=1S/C9H13F3N2O/c1-6-7(5-13-14(6)2)8(15)3-4-9(10,11)12/h5,8,15H,3-4H2,1-2H3
InChIKeyASCNKUNZIGCRGC-UHFFFAOYSA-N
XLogP2.10
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol (CID 79584950) is 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol is Cc1c(C(O)CCC(F)(F)F)cnn1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol?
The InChIKey is ASCNKUNZIGCRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-6-7(5-13-14(6)2)8(15)3-4-9(10,11)12/h5,8,15H,3-4H2,1-2H3.
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol?
1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol has a molecular weight of 222.21 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 79584950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).