2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol

C12H18ClF3N2O2 — CID 114638618

IUPAC2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol
SMILESCOCCn1ncc(Cl)c1C(C)(O)CCCC(F)(F)F
InChIInChI=1S/C12H18ClF3N2O2/c1-11(19,4-3-5-12(14,15)16)10-9(13)8-17-18(10)6-7-20-2/h8,19H,3-7H2,1-2H3
InChIKeyRZLGNCXRWFCLAR-UHFFFAOYSA-N
MW314.74 g/mol
LogP3.12
Rot. Bonds7

About 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol

2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol (PubChem CID 114638618) has the molecular formula C12H18ClF3N2O2 and a molecular weight of 314.74 g/mol. Its IUPAC name is 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol.

Molecular Properties

Compound Name2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol
PubChem CID114638618
Molecular FormulaC12H18ClF3N2O2
Molecular Weight314.74 g/mol
Exact Mass314.10
IUPAC Name2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol
SMILESCOCCn1ncc(Cl)c1C(C)(O)CCCC(F)(F)F
InChIInChI=1S/C12H18ClF3N2O2/c1-11(19,4-3-5-12(14,15)16)10-9(13)8-17-18(10)6-7-20-2/h8,19H,3-7H2,1-2H3
InChIKeyRZLGNCXRWFCLAR-UHFFFAOYSA-N
XLogP3.12
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol?
The IUPAC name of 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol (CID 114638618) is 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol.
What is the SMILES notation for 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol?
The canonical SMILES for 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol is COCCn1ncc(Cl)c1C(C)(O)CCCC(F)(F)F.
What is the InChIKey of 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol?
The InChIKey is RZLGNCXRWFCLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF3N2O2/c1-11(19,4-3-5-12(14,15)16)10-9(13)8-17-18(10)6-7-20-2/h8,19H,3-7H2,1-2H3.
What are the key properties of 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol?
2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol has a molecular weight of 314.74 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-6,6,6-trifluorohexan-2-ol is sourced from PubChem (CID 114638618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).