1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol

C9H13F3N2O — CID 139409503

IUPAC1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol
SMILESCc1cnn(CC(O)CC(F)(F)F)c1C
InChIInChI=1S/C9H13F3N2O/c1-6-4-13-14(7(6)2)5-8(15)3-9(10,11)12/h4,8,15H,3,5H2,1-2H3
InChIKeyXPIBSRFHCAQEIP-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.81
Rot. Bonds3

About 1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol

1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol (PubChem CID 139409503) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol
PubChem CID139409503
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol
SMILESCc1cnn(CC(O)CC(F)(F)F)c1C
InChIInChI=1S/C9H13F3N2O/c1-6-4-13-14(7(6)2)5-8(15)3-9(10,11)12/h4,8,15H,3,5H2,1-2H3
InChIKeyXPIBSRFHCAQEIP-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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[5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]methanol
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[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]methanol
CID 119031793
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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol?
The IUPAC name of 1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol (CID 139409503) is 1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for 1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for 1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol is Cc1cnn(CC(O)CC(F)(F)F)c1C.
What is the InChIKey of 1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol?
The InChIKey is XPIBSRFHCAQEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-6-4-13-14(7(6)2)5-8(15)3-9(10,11)12/h4,8,15H,3,5H2,1-2H3.
What are the key properties of 1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol?
1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol has a molecular weight of 222.21 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 139409503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).