trans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol

C12H20N2O2 — CID 102732703

IUPACtrans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol
SMILESCCCn1cc(O[C@H]2CCCC[C@@H]2O)cn1
InChIInChI=1S/C12H20N2O2/c1-2-7-14-9-10(8-13-14)16-12-6-4-3-5-11(12)15/h8-9,11-12,15H,2-7H2,1H3/t11-,12-/m0/s1
InChIKeyYQYSZAWPQMVJLC-RYUDHWBXSA-N
MW224.30 g/mol
LogP1.98
Rot. Bonds4

About trans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol

trans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol (PubChem CID 102732703) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol
PubChem CID102732703
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametrans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol
SMILESCCCn1cc(O[C@H]2CCCC[C@@H]2O)cn1
InChIInChI=1S/C12H20N2O2/c1-2-7-14-9-10(8-13-14)16-12-6-4-3-5-11(12)15/h8-9,11-12,15H,2-7H2,1H3/t11-,12-/m0/s1
InChIKeyYQYSZAWPQMVJLC-RYUDHWBXSA-N
XLogP1.98
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol (CID 102732703) is trans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol is CCCn1cc(O[C@H]2CCCC[C@@H]2O)cn1.
What is the InChIKey of trans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol?
The InChIKey is YQYSZAWPQMVJLC-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-7-14-9-10(8-13-14)16-12-6-4-3-5-11(12)15/h8-9,11-12,15H,2-7H2,1H3/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol?
trans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol has a molecular weight of 224.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(1-propylpyrazol-4-yl)oxycyclohexan-1-ol is sourced from PubChem (CID 102732703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).