3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol

C9H9ClF6N2O — CID 10267428

IUPAC3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol
SMILESOCCCc1cn[nH]c1C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C9H9ClF6N2O/c10-9(15,16)8(13,14)7(11,12)6-5(2-1-3-19)4-17-18-6/h4,19H,1-3H2,(H,17,18)
InChIKeyCGZJTJSKQMPHMK-UHFFFAOYSA-N
MW310.63 g/mol
LogP2.89
Rot. Bonds6

About 3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol

3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol (PubChem CID 10267428) has the molecular formula C9H9ClF6N2O and a molecular weight of 310.63 g/mol. Its IUPAC name is 3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol
PubChem CID10267428
Molecular FormulaC9H9ClF6N2O
Molecular Weight310.63 g/mol
Exact Mass310.03
IUPAC Name3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol
SMILESOCCCc1cn[nH]c1C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C9H9ClF6N2O/c10-9(15,16)8(13,14)7(11,12)6-5(2-1-3-19)4-17-18-6/h4,19H,1-3H2,(H,17,18)
InChIKeyCGZJTJSKQMPHMK-UHFFFAOYSA-N
XLogP2.89
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.63
LogP ≤ 52.89
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'}

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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-[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
[2-chloro-4-fluoro-1,4-dimethyl-5-(1H-pyrazol-5-yl)-5-(trifluoromethyl)cyclohex-2-en-1-yl]methanol
CID 67679744
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
methyl 3-(3-(trifluoromethyl)-1H-pyrazol-4-yl)propanimidate
CID 121213234
1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]decan-5-ol
CID 150334553
2-amino-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
CID 165632510
2,2-dimethyl-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
CID 165633094

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol?
The IUPAC name of 3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol (CID 10267428) is 3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol is OCCCc1cn[nH]c1C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol?
The InChIKey is CGZJTJSKQMPHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF6N2O/c10-9(15,16)8(13,14)7(11,12)6-5(2-1-3-19)4-17-18-6/h4,19H,1-3H2,(H,17,18).
What are the key properties of 3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol?
3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol has a molecular weight of 310.63 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1H-pyrazol-4-yl]propan-1-ol is sourced from PubChem (CID 10267428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).