3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol

C16H18F8N4O2 — CID 11744464

IUPAC3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol
SMILESOCCCc1cn[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1[nH]ncc1CCCO
InChIInChI=1S/C16H18F8N4O2/c17-13(18,11-9(3-1-5-29)7-25-27-11)15(21,22)16(23,24)14(19,20)12-10(4-2-6-30)8-26-28-12/h7-8,29-30H,1-6H2,(H,25,27)(H,26,28)
InChIKeyOPWAGRJHKGUANH-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.14
Rot. Bonds11

About 3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol

3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol (PubChem CID 11744464) has the molecular formula C16H18F8N4O2 and a molecular weight of 450.33 g/mol. Its IUPAC name is 3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol
PubChem CID11744464
Molecular FormulaC16H18F8N4O2
Molecular Weight450.33 g/mol
Exact Mass450.13
IUPAC Name3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol
SMILESOCCCc1cn[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1[nH]ncc1CCCO
InChIInChI=1S/C16H18F8N4O2/c17-13(18,11-9(3-1-5-29)7-25-27-11)15(21,22)16(23,24)14(19,20)12-10(4-2-6-30)8-26-28-12/h7-8,29-30H,1-6H2,(H,25,27)(H,26,28)
InChIKeyOPWAGRJHKGUANH-UHFFFAOYSA-N
XLogP3.14
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol with MolForge

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Related Compounds

3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-propanol
CID 2763521
3-(3-Heptafluoropropyl-1H-pyrazol-4-yl)-propan-1-ol
CID 9971658
3-(3-Undecafluoropentyl-1H-pyrazol-4-yl)-propan-1-ol
CID 10475700
3-[5-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-1H-pyrazol-4-yl]propan-1-ol
CID 10047203
3-[5-(7-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl)-1H-pyrazol-4-yl]propan-1-ol
CID 10052062
3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol
CID 10267428
3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrazol-4-yl]propan-1-ol
CID 10097250
1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]decan-5-ol
CID 150334553
2,2-dimethyl-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
CID 165633094
(1-{[3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl}cyclopropyl)methanol
CID 165633095
1-{2-[3-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl}cyclopropan-1-ol
CID 165687107
3,3-difluoro-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
CID 165695058

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol?
The IUPAC name of 3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol (CID 11744464) is 3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol is OCCCc1cn[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1[nH]ncc1CCCO.
What is the InChIKey of 3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol?
The InChIKey is OPWAGRJHKGUANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F8N4O2/c17-13(18,11-9(3-1-5-29)7-25-27-11)15(21,22)16(23,24)14(19,20)12-10(4-2-6-30)8-26-28-12/h7-8,29-30H,1-6H2,(H,25,27)(H,26,28).
What are the key properties of 3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol?
3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol has a molecular weight of 450.33 g/mol, XLogP of 3.14, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol is sourced from PubChem (CID 11744464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).