2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol

C12H18ClF3N2O — CID 114638620

IUPAC2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol
SMILESCC(C)n1ncc(Cl)c1C(C)(O)CCCC(F)(F)F
InChIInChI=1S/C12H18ClF3N2O/c1-8(2)18-10(9(13)7-17-18)11(3,19)5-4-6-12(14,15)16/h7-8,19H,4-6H2,1-3H3
InChIKeyJIVPRIRIBSCJOW-UHFFFAOYSA-N
MW298.74 g/mol
LogP4.06
Rot. Bonds5

About 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol

2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol (PubChem CID 114638620) has the molecular formula C12H18ClF3N2O and a molecular weight of 298.74 g/mol. Its IUPAC name is 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol.

Molecular Properties

Compound Name2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol
PubChem CID114638620
Molecular FormulaC12H18ClF3N2O
Molecular Weight298.74 g/mol
Exact Mass298.11
IUPAC Name2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol
SMILESCC(C)n1ncc(Cl)c1C(C)(O)CCCC(F)(F)F
InChIInChI=1S/C12H18ClF3N2O/c1-8(2)18-10(9(13)7-17-18)11(3,19)5-4-6-12(14,15)16/h7-8,19H,4-6H2,1-3H3
InChIKeyJIVPRIRIBSCJOW-UHFFFAOYSA-N
XLogP4.06
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.74
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol?
The IUPAC name of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol (CID 114638620) is 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol.
What is the SMILES notation for 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol?
The canonical SMILES for 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol is CC(C)n1ncc(Cl)c1C(C)(O)CCCC(F)(F)F.
What is the InChIKey of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol?
The InChIKey is JIVPRIRIBSCJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF3N2O/c1-8(2)18-10(9(13)7-17-18)11(3,19)5-4-6-12(14,15)16/h7-8,19H,4-6H2,1-3H3.
What are the key properties of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol?
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol has a molecular weight of 298.74 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,6,6-trifluorohexan-2-ol is sourced from PubChem (CID 114638620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).