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

C13H9F15N2O — CID 10097250

IUPAC3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrazol-4-yl]propan-1-ol
SMILESOCCCc1cn[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F15N2O/c14-7(15,6-5(2-1-3-31)4-29-30-6)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4,31H,1-3H2,(H,29,30)
InChIKeyBWDVDGYVYDNQEU-UHFFFAOYSA-N
MW494.20 g/mol
LogP5.17
Rot. Bonds9

About 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

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 (PubChem CID 10097250) has the molecular formula C13H9F15N2O and a molecular weight of 494.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrazol-4-yl]propan-1-ol
PubChem CID10097250
Molecular FormulaC13H9F15N2O
Molecular Weight494.20 g/mol
Exact Mass494.05
IUPAC Name3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrazol-4-yl]propan-1-ol
SMILESOCCCc1cn[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F15N2O/c14-7(15,6-5(2-1-3-31)4-29-30-6)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4,31H,1-3H2,(H,29,30)
InChIKeyBWDVDGYVYDNQEU-UHFFFAOYSA-N
XLogP5.17
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.20
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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-octafluoro-4-[4-(3-hydroxypropyl)-1H-pyrazol-5-yl]butyl]-1H-pyrazol-4-yl]propan-1-ol
CID 11744464
4-pentyl-5-(trifluoromethyl)-1H-pyrazole
CID 67153901
4-amino-5,5,5-trifluoro-4-(1H-pyrazol-5-yl)pentan-1-ol
CID 170172113
1-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-ol
CID 83675742
methyl 3-(3-(trifluoromethyl)-1H-pyrazol-4-yl)propanimidate
CID 121213234
1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]decan-5-ol
CID 150334553

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OCCCc1cn[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BWDVDGYVYDNQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F15N2O/c14-7(15,6-5(2-1-3-31)4-29-30-6)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4,31H,1-3H2,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 494.20 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10097250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).