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

C13H9ClF14N2O — CID 10052062

IUPAC3-[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
SMILESOCCCc1cn[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C13H9ClF14N2O/c14-13(27,28)12(25,26)11(23,24)10(21,22)9(19,20)8(17,18)7(15,16)6-5(2-1-3-31)4-29-30-6/h4,31H,1-3H2,(H,29,30)
InChIKeySOOZIAMDPZCOEF-UHFFFAOYSA-N
MW510.65 g/mol
LogP5.43
Rot. Bonds10

About 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

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 (PubChem CID 10052062) has the molecular formula C13H9ClF14N2O and a molecular weight of 510.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID10052062
Molecular FormulaC13H9ClF14N2O
Molecular Weight510.65 g/mol
Exact Mass510.02
IUPAC Name3-[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
SMILESOCCCc1cn[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C13H9ClF14N2O/c14-13(27,28)12(25,26)11(23,24)10(21,22)9(19,20)8(17,18)7(15,16)6-5(2-1-3-31)4-29-30-6/h4,31H,1-3H2,(H,29,30)
InChIKeySOOZIAMDPZCOEF-UHFFFAOYSA-N
XLogP5.43
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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3-(3-Undecafluoropentyl-1H-pyrazol-4-yl)-propan-1-ol
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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
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1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]decan-5-ol
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2-amino-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OCCCc1cn[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 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?
The InChIKey is SOOZIAMDPZCOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF14N2O/c14-13(27,28)12(25,26)11(23,24)10(21,22)9(19,20)8(17,18)7(15,16)6-5(2-1-3-31)4-29-30-6/h4,31H,1-3H2,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 510.65 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10052062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).